3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide

C25H20ClFN8O2 — CID 118571342

IUPAC3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESCc1nc(N)nc(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccc(C(N)=O)c2)C2CC2)c1C#N
InChIInChI=1S/C25H20ClFN8O2/c1-11-15(10-28)22(34-25(30)31-11)32-19(12-5-6-12)23-33-20-17(27)8-7-16(26)18(20)24(37)35(23)14-4-2-3-13(9-14)21(29)36/h2-4,7-9,12,19H,5-6H2,1H3,(H2,29,36)(H3,30,31,32,34)
InChIKeyILOCQTFIWYDKMC-UHFFFAOYSA-N
MW518.94 g/mol
LogP3.39
Rot. Bonds6

About 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide

3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571342) has the molecular formula C25H20ClFN8O2 and a molecular weight of 518.94 g/mol. Its IUPAC name is 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571342
Molecular FormulaC25H20ClFN8O2
Molecular Weight518.94 g/mol
Exact Mass518.14
IUPAC Name3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESCc1nc(N)nc(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccc(C(N)=O)c2)C2CC2)c1C#N
InChIInChI=1S/C25H20ClFN8O2/c1-11-15(10-28)22(34-25(30)31-11)32-19(12-5-6-12)23-33-20-17(27)8-7-16(26)18(20)24(37)35(23)14-4-2-3-13(9-14)21(29)36/h2-4,7-9,12,19H,5-6H2,1H3,(H2,29,36)(H3,30,31,32,34)
InChIKeyILOCQTFIWYDKMC-UHFFFAOYSA-N
XLogP3.39
TPSA165.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571459
4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103190
5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
CID 118571316
3-[5-chloro-2-[cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571308
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
tert-butyl N-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 141477808
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
3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571929
4-[5,8-dichloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]butanamide
CID 118574294

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide (CID 118571342) is 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide is Cc1nc(N)nc(NC(c2nc3c(F)ccc(Cl)c3c(=O)n2-c2cccc(C(N)=O)c2)C2CC2)c1C#N.
What is the InChIKey of 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is ILOCQTFIWYDKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8O2/c1-11-15(10-28)22(34-25(30)31-11)32-19(12-5-6-12)23-33-20-17(27)8-7-16(26)18(20)24(37)35(23)14-4-2-3-13(9-14)21(29)36/h2-4,7-9,12,19H,5-6H2,1H3,(H2,29,36)(H3,30,31,32,34).
What are the key properties of 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide?
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 518.94 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).