[2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

C40H39N7O7 — CID 127033663

About [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

[2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033663) has the molecular formula C40H39N7O7 and a molecular weight of 729.79 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 127033663
• Molecular Formula: C40H39N7O7
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.29
• IUPAC Name: [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4cc(OC)c(OC)c(OC)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1OC
• InChI: InChI=1S/C40H39N7O7/c1-50-32-14-13-27(22-33(32)51-2)42-38-28(12-9-15-41-38)39(48)45-16-18-46(19-17-45)40(49)30-23-31(26-20-34(52-3)37(54-5)35(21-26)53-4)47-36(43-30)24-29(44-47)25-10-7-6-8-11-25/h6-15,20-24H,16-19H2,1-5H3,(H,41,42)
• InChIKey: ZBBODFWIGISHKY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 141.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033663) is [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4cc(OC)c(OC)c(OC)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1OC.

What is the InChIKey of [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The InChIKey is ZBBODFWIGISHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O7/c1-50-32-14-13-27(22-33(32)51-2)42-38-28(12-9-15-41-38)39(48)45-16-18-46(19-17-45)40(49)30-23-31(26-20-34(52-3)37(54-5)35(21-26)53-4)47-36(43-30)24-29(44-47)25-10-7-6-8-11-25/h6-15,20-24H,16-19H2,1-5H3,(H,41,42).

What are the key properties of [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

[2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 729.79 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).