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

C27H25F2N7O2 — CID 146635384

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C27H25F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(37)35(25)16-6-3-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(38-2)18(29)12-15/h5,8-14,16H,3-4,6-7H2,1-2H3,(H2,30,31,32)
InChIKeyKXRVVIARIZLPGY-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.80
Rot. Bonds5

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (PubChem CID 146635384) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
PubChem CID146635384
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C27H25F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(37)35(25)16-6-3-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(38-2)18(29)12-15/h5,8-14,16H,3-4,6-7H2,1-2H3,(H2,30,31,32)
InChIKeyKXRVVIARIZLPGY-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (CID 146635384) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The InChIKey is KXRVVIARIZLPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-14(25-33-19-9-5-8-17(28)21(19)27(37)35(25)16-6-3-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(38-2)18(29)12-15/h5,8-14,16H,3-4,6-7H2,1-2H3,(H2,30,31,32).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one has a molecular weight of 517.54 g/mol, XLogP of 4.80, 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-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).