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LIMK-IN-1

CAT: 0607-BA4229-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4229-2Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1116571-01-7
Form
A solid
Molecular Formula
C20H21BrN8
Molecular Weight
453.34
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

(S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CAS Number1116571-01-7
PubChem CID44477445
IUPAC Name(2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
Molecular FormulaC20H21BrN8
Molecular Weight453.3
XLogP3.6
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity648
SMILES
C[C@H]1CN(CCN1C(=NC2=CC(=CC=C2)Br)NC#N)C3=NC=NC4=C3C(=CN4)C
InChI
InChI=1S/C20H21BrN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
InChIKey
KSECQYDNQYAZMQ-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CAS: 1116571-01-7
CID: 44477445
Formula: C20H21BrN8
MW: 453.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.3
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass452.10726
Monoisotopic Mass452.10726
Topological Polar Surface Area96.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity648
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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