9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one

C31H32FN7O2 — CID 129140172

IUPAC9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6c(F)cccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H32FN7O2/c1-19(2)24-5-4-6-25(32)28(24)29-33-17-27-30(35-29)38(31(41)34-27)18-21-7-9-23(10-8-21)39-16-13-26(36-39)22-11-14-37(15-12-22)20(3)40/h4-10,13,16-17,19,22H,11-12,14-15,18H2,1-3H3,(H,34,41)
InChIKeyKUTQQHPAGRYQKM-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.01
Rot. Bonds6

About 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140172) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140172
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Name9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6c(F)cccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H32FN7O2/c1-19(2)24-5-4-6-25(32)28(24)29-33-17-27-30(35-29)38(31(41)34-27)18-21-7-9-23(10-8-21)39-16-13-26(36-39)22-11-14-37(15-12-22)20(3)40/h4-10,13,16-17,19,22H,11-12,14-15,18H2,1-3H3,(H,34,41)
InChIKeyKUTQQHPAGRYQKM-UHFFFAOYSA-N
XLogP5.01
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.01
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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one (CID 129140172) is 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one is CC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6c(F)cccc6C(C)C)nc54)cc3)n2)CC1.
What is the InChIKey of 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is KUTQQHPAGRYQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-19(2)24-5-4-6-25(32)28(24)29-33-17-27-30(35-29)38(31(41)34-27)18-21-7-9-23(10-8-21)39-16-13-26(36-39)22-11-14-37(15-12-22)20(3)40/h4-10,13,16-17,19,22H,11-12,14-15,18H2,1-3H3,(H,34,41).
What are the key properties of 9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 553.64 g/mol, XLogP of 5.01, 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-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).