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

C26H24FN7O2 — CID 146635365

IUPAC2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
SMILESCOc1cccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C26H24FN7O2/c1-14(24-31-19-11-5-10-18(27)20(19)26(35)33(24)16-7-4-8-16)34-25-21(23(28)29-13-30-25)22(32-34)15-6-3-9-17(12-15)36-2/h3,5-6,9-14,16H,4,7-8H2,1-2H3,(H2,28,29,30)
InChIKeyQTFREDKTYILIPT-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.27
Rot. Bonds5

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

2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one (PubChem CID 146635365) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
PubChem CID146635365
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
SMILESCOc1cccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C26H24FN7O2/c1-14(24-31-19-11-5-10-18(27)20(19)26(35)33(24)16-7-4-8-16)34-25-21(23(28)29-13-30-25)22(32-34)15-6-3-9-17(12-15)36-2/h3,5-6,9-14,16H,4,7-8H2,1-2H3,(H2,28,29,30)
InChIKeyQTFREDKTYILIPT-UHFFFAOYSA-N
XLogP4.27
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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-5-fluoroquinazolin-4-one
CID 146635415
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-[4-[hydroxy(methylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 174337193
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-[[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-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-(trifluoromethyl)quinazolin-4-one
CID 146635358
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-[1-[4-amino-3-(2,6-difluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 164840752
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one (CID 146635365) is 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is COc1cccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCC3)c3ncnc(N)c23)c1.
What is the InChIKey of 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
The InChIKey is QTFREDKTYILIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-14(24-31-19-11-5-10-18(27)20(19)26(35)33(24)16-7-4-8-16)34-25-21(23(28)29-13-30-25)22(32-34)15-6-3-9-17(12-15)36-2/h3,5-6,9-14,16H,4,7-8H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one has a molecular weight of 485.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).