7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H27FN6O4 — CID 167401013

About 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 167401013) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 167401013
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(F)c4)nn23)cc1OC
• InChI: InChI=1S/C27H27FN6O4/c1-32-10-12-33(13-11-32)27(36)19-6-5-18(15-20(19)28)30-26(35)21-16-25-29-9-8-22(34(25)31-21)17-4-7-23(37-2)24(14-17)38-3/h4-9,14-16H,10-13H2,1-3H3,(H,30,35)
• InChIKey: VOXHCOGQIBTUDB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 167401013) is 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C)CC5)c(F)c4)nn23)cc1OC.

What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VOXHCOGQIBTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-32-10-12-33(13-11-32)27(36)19-6-5-18(15-20(19)28)30-26(35)21-16-25-29-9-8-22(34(25)31-21)17-4-7-23(37-2)24(14-17)38-3/h4-9,14-16H,10-13H2,1-3H3,(H,30,35).

What are the key properties of 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 167401013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).