3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one

C28H20F2N6O2 — CID 136933491

IUPAC3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
SMILESCC(c1cc2ccc(F)cc2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20F2N6O2/c1-15(22-12-16-7-9-18(29)13-20(16)28(38)35(22)19-5-3-2-4-6-19)36-27-24(26(31)32-14-33-27)25(34-36)17-8-10-23(37)21(30)11-17/h2-15,37H,1H3,(H2,31,32,33)
InChIKeyDAPVPKMJYVHXTD-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.97
Rot. Bonds4

About 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one

3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one (PubChem CID 136933491) has the molecular formula C28H20F2N6O2 and a molecular weight of 510.50 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
PubChem CID136933491
Molecular FormulaC28H20F2N6O2
Molecular Weight510.50 g/mol
Exact Mass510.16
IUPAC Name3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
SMILESCC(c1cc2ccc(F)cc2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20F2N6O2/c1-15(22-12-16-7-9-18(29)13-20(16)28(38)35(22)19-5-3-2-4-6-19)36-27-24(26(31)32-14-33-27)25(34-36)17-8-10-23(37)21(30)11-17/h2-15,37H,1H3,(H2,31,32,33)
InChIKeyDAPVPKMJYVHXTD-UHFFFAOYSA-N
XLogP4.97
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one (CID 136933491) is 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one is CC(c1cc2ccc(F)cc2c(=O)n1-c1ccccc1)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one?
The InChIKey is DAPVPKMJYVHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2/c1-15(22-12-16-7-9-18(29)13-20(16)28(38)35(22)19-5-3-2-4-6-19)36-27-24(26(31)32-14-33-27)25(34-36)17-8-10-23(37)21(30)11-17/h2-15,37H,1H3,(H2,31,32,33).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one?
3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one has a molecular weight of 510.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 136933491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).