cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C31H36N8O2 — CID 158402087

About cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 158402087) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 158402087
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: COc1c(NCC2CC2)ncnc1-c1ccc2nc(Cc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C31H36N8O2/c1-41-29-28(34-19-35-30(29)33-17-20-2-3-20)23-6-7-25-26(15-23)37-27(36-25)16-24-14-21(8-9-32-24)18-38-10-12-39(13-11-38)31(40)22-4-5-22/h6-9,14-15,19-20,22H,2-5,10-13,16-18H2,1H3,(H,36,37)(H,33,34,35)
• InChIKey: GYFOYNQIMJLXIG-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 158402087) is cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is COc1c(NCC2CC2)ncnc1-c1ccc2nc(Cc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1.

What is the InChIKey of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

The InChIKey is GYFOYNQIMJLXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-41-29-28(34-19-35-30(29)33-17-20-2-3-20)23-6-7-25-26(15-23)37-27(36-25)16-24-14-21(8-9-32-24)18-38-10-12-39(13-11-38)31(40)22-4-5-22/h6-9,14-15,19-20,22H,2-5,10-13,16-18H2,1H3,(H,36,37)(H,33,34,35).

What are the key properties of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone?

cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 552.68 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158402087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).