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

C27H25F2N7O2 — CID 146635392

IUPAC2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C27H25F2N7O2/c1-38-20-11-10-15(12-18(20)29)24-23-25(30)31-14-32-26(23)35(34-24)13-21-33-19-9-5-8-17(28)22(19)27(37)36(21)16-6-3-2-4-7-16/h5,8-12,14,16H,2-4,6-7,13H2,1H3,(H2,30,31,32)
InChIKeyYVJSNZGJQMBNSD-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.63
Rot. Bonds5

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

2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one (PubChem CID 146635392) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
PubChem CID146635392
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C27H25F2N7O2/c1-38-20-11-10-15(12-18(20)29)24-23-25(30)31-14-32-26(23)35(34-24)13-21-33-19-9-5-8-17(28)22(19)27(37)36(21)16-6-3-2-4-7-16/h5,8-12,14,16H,2-4,6-7,13H2,1H3,(H2,30,31,32)
InChIKeyYVJSNZGJQMBNSD-UHFFFAOYSA-N
XLogP4.63
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.63
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-(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-(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-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-7-methylquinazolin-4-one
CID 163694296
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopentyl-8-methylisoquinolin-1-one
CID 58008791
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
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296
1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 162718160
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
CID 123619148
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-[2-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one;3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-[2-(2-piperidin-1-ylethoxy)phenyl]isoquinolin-1-one
CID 157285896

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one (CID 146635392) is 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The InChIKey is YVJSNZGJQMBNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-38-20-11-10-15(12-18(20)29)24-23-25(30)31-14-32-26(23)35(34-24)13-21-33-19-9-5-8-17(28)22(19)27(37)36(21)16-6-3-2-4-7-16/h5,8-12,14,16H,2-4,6-7,13H2,1H3,(H2,30,31,32).
What are the key properties of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one?
2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one has a molecular weight of 517.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-cyclohexyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).