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N-Boc Linagliptin

CAT: 0572-TRC-B656810-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B656810-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
668273-75-4
Synonyms
N-[(3R)-1-[7-(2-Butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamic Acid 1,1-Dimethylethyl Ester
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@H](C5)NC(=O)OC(C)(C)C
Molecular Formula
C30 H36 N8 O4
Molecular Weight
572.66
InChI
InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1
Additionnal Information
IUPAC name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,1-Dimethylethyl N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)carbamate
CAS Number668273-75-4
PubChem CID66754802
IUPAC Nametert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
Molecular FormulaC30H36N8O4
Molecular Weight572.7
XLogP3.6
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1100
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1
InChIKey
PQEIZFATTRGTNW-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of 1,1-Dimethylethyl N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)carbamate
CAS: 668273-75-4
CID: 66754802
Formula: C30H36N8O4
MW: 572.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.7
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass572.28595166
Monoisotopic Mass572.28595166
Topological Polar Surface Area126 Ų
Heavy Atom Count42
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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