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

C32H33FN6O2 — CID 157090059

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

7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157090059) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 157090059
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(=O)N1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6c(F)cccc6C(C)C)nc54)cc3)n2)CC1
• InChI: InChI=1S/C32H33FN6O2/c1-20(2)26-5-4-6-27(33)30(26)31-34-18-24-17-29(41)38(32(24)35-31)19-22-7-9-25(10-8-22)39-16-13-28(36-39)23-11-14-37(15-12-23)21(3)40/h4-10,13,16,18,20,23H,11-12,14-15,17,19H2,1-3H3
• InChIKey: BKKSSHLOFQFXBB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157090059) is 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)N1CCC(c2ccn(-c3ccc(CN4C(=O)Cc5cnc(-c6c(F)cccc6C(C)C)nc54)cc3)n2)CC1.

What is the InChIKey of 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is BKKSSHLOFQFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-20(2)26-5-4-6-27(33)30(26)31-34-18-24-17-29(41)38(32(24)35-31)19-22-7-9-25(10-8-22)39-16-13-28(36-39)23-11-14-37(15-12-23)21(3)40/h4-10,13,16,18,20,23H,11-12,14-15,17,19H2,1-3H3.

What are the key properties of 7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 552.65 g/mol, XLogP of 5.41, 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-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157090059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).