1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C31H36N8 — CID 136509565

About 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 136509565) has the molecular formula C31H36N8 and a molecular weight of 520.69 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 136509565
• Molecular Formula: C31H36N8
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.31
• IUPAC Name: 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)CC1
• InChI: InChI=1S/C31H36N8/c1-38-11-13-39(14-12-38)28-8-4-7-27-30(28)35-31(34-27)29-25-16-23(9-10-26(25)36-37-29)24-15-22(19-33-20-24)18-32-17-21-5-2-3-6-21/h4,7-10,15-16,19-21,32H,2-3,5-6,11-14,17-18H2,1H3,(H,34,35)(H,36,37)
• InChIKey: VQSDRVXCHVPOPI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 136509565) is 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)CC1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is VQSDRVXCHVPOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8/c1-38-11-13-39(14-12-38)28-8-4-7-27-30(28)35-31(34-27)29-25-16-23(9-10-26(25)36-37-29)24-15-22(19-33-20-24)18-32-17-21-5-2-3-6-21/h4,7-10,15-16,19-21,32H,2-3,5-6,11-14,17-18H2,1H3,(H,34,35)(H,36,37).

What are the key properties of 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?

1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 520.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 136509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).