6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

C30H27FN6O3 — CID 20760195

About 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide

6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (PubChem CID 20760195) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
• PubChem CID: 20760195
• Molecular Formula: C30H27FN6O3
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.21
• IUPAC Name: 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
• InChI: InChI=1S/C30H27FN6O3/c1-40-22-11-9-21(10-12-22)37-28-26(27(34-37)29(32)38)33-18-36(30(28)39)25-13-8-19(16-24(25)31)23-7-3-2-6-20(23)17-35-14-4-5-15-35/h2-3,6-13,16,18H,4-5,14-15,17H2,1H3,(H2,32,38)
• InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 108.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?

The IUPAC name of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide (CID 20760195) is 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?

The canonical SMILES for 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1.

What is the InChIKey of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?

The InChIKey is YNAITOPHNFDVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-40-22-11-9-21(10-12-22)37-28-26(27(34-37)29(32)38)33-18-36(30(28)39)25-13-8-19(16-24(25)31)23-7-3-2-6-20(23)17-35-14-4-5-15-35/h2-3,6-13,16,18H,4-5,14-15,17H2,1H3,(H2,32,38).

What are the key properties of 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide?

6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 20760195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).