cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C27H30N8O2 — CID 129245394

About cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245394) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 129245394
• Molecular Formula: C27H30N8O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: COCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C27H30N8O2/c1-37-16-21-14-23(30-17-29-21)20-4-5-22-24(13-20)32-27(31-22)33-25-12-18(6-7-28-25)15-34-8-10-35(11-9-34)26(36)19-2-3-19/h4-7,12-14,17,19H,2-3,8-11,15-16H2,1H3,(H2,28,31,32,33)
• InChIKey: NVPSUWNKSQTTJV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245394) is cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is COCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1.

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

The InChIKey is NVPSUWNKSQTTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-37-16-21-14-23(30-17-29-21)20-4-5-22-24(13-20)32-27(31-22)33-25-12-18(6-7-28-25)15-34-8-10-35(11-9-34)26(36)19-2-3-19/h4-7,12-14,17,19H,2-3,8-11,15-16H2,1H3,(H2,28,31,32,33).

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

cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 3.36, 8 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-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).