cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

C31H37N9O2 — CID 129261754

About cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone

cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129261754) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• PubChem CID: 129261754
• Molecular Formula: C31H37N9O2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.31
• IUPAC Name: cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
• SMILES: COc1c(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncnc1N1CCCC1
• InChI: InChI=1S/C31H37N9O2/c1-20(38-13-15-40(16-14-38)30(41)21-5-6-21)22-9-10-32-26(18-22)37-31-35-24-8-7-23(17-25(24)36-31)27-28(42-2)29(34-19-33-27)39-11-3-4-12-39/h7-10,17-21H,3-6,11-16H2,1-2H3,(H2,32,35,36,37)
• InChIKey: JZRLHLHMQYLVNL-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129261754) is cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is COc1c(-c2ccc3nc(Nc4cc(C(C)N5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncnc1N1CCCC1.

What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

The InChIKey is JZRLHLHMQYLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2/c1-20(38-13-15-40(16-14-38)30(41)21-5-6-21)22-9-10-32-26(18-22)37-31-35-24-8-7-23(17-25(24)36-31)27-28(42-2)29(34-19-33-27)39-11-3-4-12-39/h7-10,17-21H,3-6,11-16H2,1-2H3,(H2,32,35,36,37).

What are the key properties of cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?

cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 567.70 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[1-[2-[[6-(5-methoxy-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129261754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).