3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one

C29H27ClF2N8O2 — CID 167558695

IUPAC3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one
SMILESCC(=O)N1CCC(n2c(C(C)n3nc(-c4ccc(C)c(F)c4F)c4c(N)ncnc43)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C29H27ClF2N8O2/c1-14-7-8-18(24(32)23(14)31)25-22-26(33)34-13-35-28(22)40(37-25)15(2)27-36-20-6-4-5-19(30)21(20)29(42)39(27)17-9-11-38(12-10-17)16(3)41/h4-8,13,15,17H,9-12H2,1-3H3,(H2,33,34,35)
InChIKeyKVSPJWGDYFRFJM-UHFFFAOYSA-N
MW593.04 g/mol
LogP4.82
Rot. Bonds4

About 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one

3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one (PubChem CID 167558695) has the molecular formula C29H27ClF2N8O2 and a molecular weight of 593.04 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one
PubChem CID167558695
Molecular FormulaC29H27ClF2N8O2
Molecular Weight593.04 g/mol
Exact Mass592.19
IUPAC Name3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one
SMILESCC(=O)N1CCC(n2c(C(C)n3nc(-c4ccc(C)c(F)c4F)c4c(N)ncnc43)nc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C29H27ClF2N8O2/c1-14-7-8-18(24(32)23(14)31)25-22-26(33)34-13-35-28(22)40(37-25)15(2)27-36-20-6-4-5-19(30)21(20)29(42)39(27)17-9-11-38(12-10-17)16(3)41/h4-8,13,15,17H,9-12H2,1-3H3,(H2,33,34,35)
InChIKeyKVSPJWGDYFRFJM-UHFFFAOYSA-N
XLogP4.82
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.04
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxoquinazolin-3-yl]-2,2-dimethylpiperazine-1-carboxylate
CID 167590216
2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 163204324
2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
CID 146635440
2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one
CID 155453779
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635415
2-[1-[4-amino-3-[4-[hydroxy(methylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 174337193
tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
CID 167605906
2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635365
2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-(4-methylpiperazin-1-yl)quinazolin-4-one;2-[1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-piperazin-1-ylquinazolin-4-one;oxolane
CID 167545874
2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635381
2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 155453951
2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 155453830

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one (CID 167558695) is 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one is CC(=O)N1CCC(n2c(C(C)n3nc(-c4ccc(C)c(F)c4F)c4c(N)ncnc43)nc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one?
The InChIKey is KVSPJWGDYFRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N8O2/c1-14-7-8-18(24(32)23(14)31)25-22-26(33)34-13-35-28(22)40(37-25)15(2)27-36-20-6-4-5-19(30)21(20)29(42)39(27)17-9-11-38(12-10-17)16(3)41/h4-8,13,15,17H,9-12H2,1-3H3,(H2,33,34,35).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one?
3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one has a molecular weight of 593.04 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-2-[1-[4-amino-3-(2,3-difluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloroquinazolin-4-one is sourced from PubChem (CID 167558695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).