3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide

C23H16ClF3N8O2 — CID 118571929

IUPAC3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESCC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C23H16ClF3N8O2/c1-9(31-20-14(8-28)17(18(26)27)33-23(30)34-20)21-32-16-13(6-11(25)7-15(16)24)22(37)35(21)12-4-2-3-10(5-12)19(29)36/h2-7,9,18H,1H3,(H2,29,36)(H3,30,31,33,34)
InChIKeyHVIXLGUBYXXBAI-UHFFFAOYSA-N
MW528.88 g/mol
LogP3.63
Rot. Bonds6

About 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide

3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571929) has the molecular formula C23H16ClF3N8O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571929
Molecular FormulaC23H16ClF3N8O2
Molecular Weight528.88 g/mol
Exact Mass528.10
IUPAC Name3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
SMILESCC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C23H16ClF3N8O2/c1-9(31-20-14(8-28)17(18(26)27)33-23(30)34-20)21-32-16-13(6-11(25)7-15(16)24)22(37)35(21)12-4-2-3-10(5-12)19(29)36/h2-7,9,18H,1H3,(H2,29,36)(H3,30,31,33,34)
InChIKeyHVIXLGUBYXXBAI-UHFFFAOYSA-N
XLogP3.63
TPSA165.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575702
2-[1-[[2-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
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-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
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-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235357
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-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 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) is 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide is CC(Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is HVIXLGUBYXXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N8O2/c1-9(31-20-14(8-28)17(18(26)27)33-23(30)34-20)21-32-16-13(6-11(25)7-15(16)24)22(37)35(21)12-4-2-3-10(5-12)19(29)36/h2-7,9,18H,1H3,(H2,29,36)(H3,30,31,33,34).
What are the key properties of 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide?
3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 528.88 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).