[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

C30H35N9O — CID 129261725

About [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129261725) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
• PubChem CID: 129261725
• Molecular Formula: C30H35N9O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
• SMILES: CN(c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1)C1CCC1
• InChI: InChI=1S/C30H35N9O/c1-37(23-3-2-4-23)28-17-25(32-19-33-28)22-7-8-24-26(16-22)35-30(34-24)36-27-15-20(9-10-31-27)18-38-11-13-39(14-12-38)29(40)21-5-6-21/h7-10,15-17,19,21,23H,2-6,11-14,18H2,1H3,(H2,31,34,35,36)
• InChIKey: PZBWNVXKPANVLK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (CID 129261725) is [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

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

The canonical SMILES for [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is CN(c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1)C1CCC1.

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

The InChIKey is PZBWNVXKPANVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-37(23-3-2-4-23)28-17-25(32-19-33-28)22-7-8-24-26(16-22)35-30(34-24)36-27-15-20(9-10-31-27)18-38-11-13-39(14-12-38)29(40)21-5-6-21/h7-10,15-17,19,21,23H,2-6,11-14,18H2,1H3,(H2,31,34,35,36).

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

[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 537.67 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129261725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).