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

C31H33FN6O — CID 161394015

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

2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161394015) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 161394015
• Molecular Formula: C31H33FN6O
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.27
• IUPAC Name: 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCN(C)CC4)n3)cc1)C(=O)C2
• InChI: InChI=1S/C31H33FN6O/c1-20(2)29-25(5-4-6-26(29)32)30-33-18-23-17-28(39)37(31(23)34-30)19-21-7-9-24(10-8-21)38-16-13-27(35-38)22-11-14-36(3)15-12-22/h4-10,13,16,18,20,22H,11-12,14-15,17,19H2,1-3H3
• InChIKey: FYTXLGXXBUCREU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161394015) is 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCN(C)CC4)n3)cc1)C(=O)C2.

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

The InChIKey is FYTXLGXXBUCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-20(2)29-25(5-4-6-26(29)32)30-33-18-23-17-28(39)37(31(23)34-30)19-21-7-9-24(10-8-21)38-16-13-27(35-38)22-11-14-36(3)15-12-22/h4-10,13,16,18,20,22H,11-12,14-15,17,19H2,1-3H3.

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

2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 524.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161394015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).