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YKL-06-061

CAT: 0607-BA6252-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6252-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2172617-15-9
Form
A solid
Molecular Formula
C30H37N7O2
Molecular Weight
527.66
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

1-Cyclobutyl-3-(2,6-dimethylphenyl)-7-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CAS Number2172617-15-9
PubChem CID132992144
IUPAC Name1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
Molecular FormulaC30H37N7O2
Molecular Weight527.7
XLogP4.5
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity824
SMILES
CC1=C(C(=CC=C1)C)N2CC3=CN=C(N=C3N(C2=O)C4CCC4)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC
InChI
InChI=1S/C30H37N7O2/c1-20-7-5-8-21(2)27(20)36-19-22-18-31-29(33-28(22)37(30(36)38)23-9-6-10-23)32-25-12-11-24(17-26(25)39-4)35-15-13-34(3)14-16-35/h5,7-8,11-12,17-18,23H,6,9-10,13-16,19H2,1-4H3,(H,31,32,33)
InChIKey
GVBAXIVNAHMIGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Cyclobutyl-3-(2,6-dimethylphenyl)-7-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CAS: 2172617-15-9
CID: 132992144
Formula: C30H37N7O2
MW: 527.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.7
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass527.30087345
Monoisotopic Mass527.30087345
Topological Polar Surface Area77.1 Ų
Heavy Atom Count39
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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