7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C32H34N6O2 — CID 157205678

IUPAC7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)N1CCCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1
InChIInChI=1S/C32H34N6O2/c1-21(2)27-8-4-5-9-28(27)31-33-18-25-17-30(40)37(32(25)34-31)19-23-10-12-26(13-11-23)38-16-14-29(35-38)24-7-6-15-36(20-24)22(3)39/h4-5,8-14,16,18,21,24H,6-7,15,17,19-20H2,1-3H3
InChIKeyMXMSNZCLGWEFBI-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.27
Rot. Bonds6

About 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157205678) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157205678
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)N1CCCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1
InChIInChI=1S/C32H34N6O2/c1-21(2)27-8-4-5-9-28(27)31-33-18-25-17-30(40)37(32(25)34-31)19-23-10-12-26(13-11-23)38-16-14-29(35-38)24-7-6-15-36(20-24)22(3)39/h4-5,8-14,16,18,21,24H,6-7,15,17,19-20H2,1-3H3
InChIKeyMXMSNZCLGWEFBI-UHFFFAOYSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-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 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157205678) is 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)N1CCCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)C1.
What is the InChIKey of 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MXMSNZCLGWEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-21(2)27-8-4-5-9-28(27)31-33-18-25-17-30(40)37(32(25)34-31)19-23-10-12-26(13-11-23)38-16-14-29(35-38)24-7-6-15-36(20-24)22(3)39/h4-5,8-14,16,18,21,24H,6-7,15,17,19-20H2,1-3H3.
What are the key properties of 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 534.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[3-(1-acetylpiperidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157205678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).