2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one

C26H23F2N7O2 — CID 146635381

IUPAC2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn([C@@H](C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H23F2N7O2/c1-13(24-32-18-8-4-7-16(27)20(18)26(36)34(24)15-5-3-6-15)35-25-21(23(29)30-12-31-25)22(33-35)14-9-10-19(37-2)17(28)11-14/h4,7-13,15H,3,5-6H2,1-2H3,(H2,29,30,31)/t13-/m0/s1
InChIKeyLSUNNBRDHMVXCJ-ZDUSSCGKSA-N
MW503.51 g/mol
LogP4.41
Rot. Bonds5

About 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one

2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one (PubChem CID 146635381) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
PubChem CID146635381
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn([C@@H](C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H23F2N7O2/c1-13(24-32-18-8-4-7-16(27)20(18)26(36)34(24)15-5-3-6-15)35-25-21(23(29)30-12-31-25)22(33-35)14-9-10-19(37-2)17(28)11-14/h4,7-13,15H,3,5-6H2,1-2H3,(H2,29,30,31)/t13-/m0/s1
InChIKeyLSUNNBRDHMVXCJ-ZDUSSCGKSA-N
XLogP4.41
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one with MolForge

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Related Compounds

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-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146635365
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-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-methylquinazolin-4-one
CID 163694296
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
2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
CID 146635392
2-[1-[4-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one;2-[1-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropylquinazolin-4-one
CID 163685564
2-[1-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
CID 146635358
3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide
CID 175688717
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The IUPAC name of 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) is 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn([C@@H](C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The InChIKey is LSUNNBRDHMVXCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-13(24-32-18-8-4-7-16(27)20(18)26(36)34(24)15-5-3-6-15)35-25-21(23(29)30-12-31-25)22(33-35)14-9-10-19(37-2)17(28)11-14/h4,7-13,15H,3,5-6H2,1-2H3,(H2,29,30,31)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one has a molecular weight of 503.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).