[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

C26H27ClN8O2 — CID 129245350

About [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129245350) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
• PubChem CID: 129245350
• Molecular Formula: C26H27ClN8O2
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.19
• IUPAC Name: [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
• SMILES: COc1nnc(Cl)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C26H27ClN8O2/c1-37-24-19(14-22(27)32-33-24)18-4-5-20-21(13-18)30-26(29-20)31-23-12-16(6-7-28-23)15-34-8-10-35(11-9-34)25(36)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H2,28,29,30,31)
• InChIKey: OBVGCRHVCNBQER-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?

The IUPAC name of [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (CID 129245350) is [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is COc1nnc(Cl)cc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1.

What is the InChIKey of [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?

The InChIKey is OBVGCRHVCNBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c1-37-24-19(14-22(27)32-33-24)18-4-5-20-21(13-18)30-26(29-20)31-23-12-16(6-7-28-23)15-34-8-10-35(11-9-34)25(36)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H2,28,29,30,31).

What are the key properties of [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?

[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 519.01 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129245350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).