5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

C23H19ClN10O2 — CID 118571316

IUPAC5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(N)=O)c1)C1CC1
InChIInChI=1S/C23H19ClN10O2/c24-14-2-1-3-15-16(14)22(36)34(12-6-11(19(27)35)8-29-9-12)21(30-15)17(10-4-5-10)31-20-13(7-25)18(26)32-23(28)33-20/h1-3,6,8-10,17H,4-5H2,(H2,27,35)(H5,26,28,31,32,33)/t17-/m0/s1
InChIKeyBVWKNRILWGEBCG-KRWDZBQOSA-N
MW502.93 g/mol
LogP1.92
Rot. Bonds6

About 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide

5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (PubChem CID 118571316) has the molecular formula C23H19ClN10O2 and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
PubChem CID118571316
Molecular FormulaC23H19ClN10O2
Molecular Weight502.93 g/mol
Exact Mass502.14
IUPAC Name5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(N)=O)c1)C1CC1
InChIInChI=1S/C23H19ClN10O2/c24-14-2-1-3-15-16(14)22(36)34(12-6-11(19(27)35)8-29-9-12)21(30-15)17(10-4-5-10)31-20-13(7-25)18(26)32-23(28)33-20/h1-3,6,8-10,17H,4-5H2,(H2,27,35)(H5,26,28,31,32,33)/t17-/m0/s1
InChIKeyBVWKNRILWGEBCG-KRWDZBQOSA-N
XLogP1.92
TPSA204.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118572564
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
2,4-diamino-6-[[(S)-[5-chloro-3-[3-(cyclobutylamino)propyl]-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118573755
2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118677572
2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile
CID 140661309
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677808
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 86762967
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide (CID 118571316) is 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C(N)=O)c1)C1CC1.
What is the InChIKey of 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
The InChIKey is BVWKNRILWGEBCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClN10O2/c24-14-2-1-3-15-16(14)22(36)34(12-6-11(19(27)35)8-29-9-12)21(30-15)17(10-4-5-10)31-20-13(7-25)18(26)32-23(28)33-20/h1-3,6,8-10,17H,4-5H2,(H2,27,35)(H5,26,28,31,32,33)/t17-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide?
5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide has a molecular weight of 502.93 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118571316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).