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

C30H31N7O2 — CID 129139895

IUPAC9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1
InChIInChI=1S/C30H31N7O2/c1-19(2)24-6-4-5-7-25(24)28-31-16-27-29(33-28)36(30(39)32-27)17-21-8-10-23(11-9-21)37-15-13-26(34-37)22-12-14-35(18-22)20(3)38/h4-11,13,15-16,19,22H,12,14,17-18H2,1-3H3,(H,32,39)
InChIKeySFYMVJJUYJWMOV-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.48
Rot. Bonds6

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

9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139895) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139895
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1
InChIInChI=1S/C30H31N7O2/c1-19(2)24-6-4-5-7-25(24)28-31-16-27-29(33-28)36(30(39)32-27)17-21-8-10-23(11-9-21)37-15-13-26(34-37)22-12-14-35(18-22)20(3)38/h4-11,13,15-16,19,22H,12,14,17-18H2,1-3H3,(H,32,39)
InChIKeySFYMVJJUYJWMOV-UHFFFAOYSA-N
XLogP4.48
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139895) is 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1.
What is the InChIKey of 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is SFYMVJJUYJWMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-19(2)24-6-4-5-7-25(24)28-31-16-27-29(33-28)36(30(39)32-27)17-21-8-10-23(11-9-21)37-15-13-26(34-37)22-12-14-35(18-22)20(3)38/h4-11,13,15-16,19,22H,12,14,17-18H2,1-3H3,(H,32,39).
What are the key properties of 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 521.63 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).