3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide

C24H19ClFN9O2 — CID 118571204

IUPAC3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)C1CC1
InChIInChI=1S/C24H19ClFN9O2/c25-14-6-7-15(26)18-16(14)23(37)35(12-3-1-2-11(8-12)20(29)36)22(32-18)17(10-4-5-10)31-21-13(9-27)19(28)33-24(30)34-21/h1-3,6-8,10,17H,4-5H2,(H2,29,36)(H5,28,30,31,33,34)/t17-/m0/s1
InChIKeyQVFVBGSRHWHNQR-KRWDZBQOSA-N
MW519.93 g/mol
LogP2.67
Rot. Bonds6

About 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide

3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571204) has the molecular formula C24H19ClFN9O2 and a molecular weight of 519.93 g/mol. Its IUPAC name is 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571204
Molecular FormulaC24H19ClFN9O2
Molecular Weight519.93 g/mol
Exact Mass519.13
IUPAC Name3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)C1CC1
InChIInChI=1S/C24H19ClFN9O2/c25-14-6-7-15(26)18-16(14)23(37)35(12-3-1-2-11(8-12)20(29)36)22(32-18)17(10-4-5-10)31-21-13(9-27)19(28)33-24(30)34-21/h1-3,6-8,10,17H,4-5H2,(H2,29,36)(H5,28,30,31,33,34)/t17-/m0/s1
InChIKeyQVFVBGSRHWHNQR-KRWDZBQOSA-N
XLogP2.67
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.93
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
CID 118571316
4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103190
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571459
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
tert-butyl 4-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572202
4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide
CID 118574294
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118677572

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide (CID 118571204) is 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1)C1CC1.
What is the InChIKey of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is QVFVBGSRHWHNQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19ClFN9O2/c25-14-6-7-15(26)18-16(14)23(37)35(12-3-1-2-11(8-12)20(29)36)22(32-18)17(10-4-5-10)31-21-13(9-27)19(28)33-24(30)34-21/h1-3,6-8,10,17H,4-5H2,(H2,29,36)(H5,28,30,31,33,34)/t17-/m0/s1.
What are the key properties of 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 519.93 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).