2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

C30H32FN7O — CID 129140079

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(C5CCN(C)CC5)n4)cc3)c2n1
InChIInChI=1S/C30H32FN7O/c1-19(2)27-23(5-4-6-24(27)31)28-32-17-26-29(34-28)37(30(39)33-26)18-20-7-9-22(10-8-20)38-16-13-25(35-38)21-11-14-36(3)15-12-21/h4-10,13,16-17,19,21H,11-12,14-15,18H2,1-3H3,(H,33,39)
InChIKeyIGQIFORDKWSWQZ-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.09
Rot. Bonds6

About 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129140079) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129140079
Molecular FormulaC30H32FN7O
Molecular Weight525.63 g/mol
Exact Mass525.27
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(C5CCN(C)CC5)n4)cc3)c2n1
InChIInChI=1S/C30H32FN7O/c1-19(2)27-23(5-4-6-24(27)31)28-32-17-26-29(34-28)37(30(39)33-26)18-20-7-9-22(10-8-20)38-16-13-25(35-38)21-11-14-36(3)15-12-21/h4-10,13,16-17,19,21H,11-12,14-15,18H2,1-3H3,(H,33,39)
InChIKeyIGQIFORDKWSWQZ-UHFFFAOYSA-N
XLogP5.09
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (CID 129140079) is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is CC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(C5CCN(C)CC5)n4)cc3)c2n1.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is IGQIFORDKWSWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-19(2)27-23(5-4-6-24(27)31)28-32-17-26-29(34-28)37(30(39)33-26)18-20-7-9-22(10-8-20)38-16-13-25(35-38)21-11-14-36(3)15-12-21/h4-10,13,16-17,19,21H,11-12,14-15,18H2,1-3H3,(H,33,39).
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 525.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).