[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C29H35N9O — CID 71233665

About [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233665) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• PubChem CID: 71233665
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• SMILES: CN1CCN(CCN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1
• InChI: InChI=1S/C29H35N9O/c1-35-10-12-36(13-11-35)14-15-37-16-18-38(19-17-37)28(39)27-21-22-20-23(5-6-24(22)33-27)32-29-31-9-7-26(34-29)25-4-2-3-8-30-25/h2-9,20-21,33H,10-19H2,1H3,(H,31,32,34)
• InChIKey: HKDWMAXYVMIUTE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The IUPAC name of [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233665) is [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

What is the SMILES notation for [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The canonical SMILES for [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is CN1CCN(CCN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1.

What is the InChIKey of [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The InChIKey is HKDWMAXYVMIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-35-10-12-36(13-11-35)14-15-37-16-18-38(19-17-37)28(39)27-21-22-20-23(5-6-24(22)33-27)32-29-31-9-7-26(34-29)25-4-2-3-8-30-25/h2-9,20-21,33H,10-19H2,1H3,(H,31,32,34).

What are the key properties of [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 525.66 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).