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

C39H37N7O6 — CID 127033085

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

[2-(4-methoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033085) has the molecular formula C39H37N7O6 and a molecular weight of 699.77 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-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-(4-methoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 127033085
• Molecular Formula: C39H37N7O6
• Molecular Weight: 699.77 g/mol
• Exact Mass: 699.28
• IUPAC Name: [2-(4-methoxyanilino)-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)cc1
• InChI: InChI=1S/C39H37N7O6/c1-49-28-14-12-27(13-15-28)41-37-29(11-8-16-40-37)38(47)44-17-19-45(20-18-44)39(48)31-23-32(26-21-33(50-2)36(52-4)34(22-26)51-3)46-35(42-31)24-30(43-46)25-9-6-5-7-10-25/h5-16,21-24H,17-20H2,1-4H3,(H,40,41)
• InChIKey: QZZMGFDCTPJXKZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 132.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-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-(4-methoxyanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033085) is [2-(4-methoxyanilino)-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-(4-methoxyanilino)-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-(4-methoxyanilino)-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)cc1.

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

The InChIKey is QZZMGFDCTPJXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O6/c1-49-28-14-12-27(13-15-28)41-37-29(11-8-16-40-37)38(47)44-17-19-45(20-18-44)39(48)31-23-32(26-21-33(50-2)36(52-4)34(22-26)51-3)46-35(42-31)24-30(43-46)25-9-6-5-7-10-25/h5-16,21-24H,17-20H2,1-4H3,(H,40,41).

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

[2-(4-methoxyanilino)-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 699.77 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyanilino)-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 127033085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).