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

C29H34N8O — CID 71233669

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

[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233669) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• PubChem CID: 71233669
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• SMILES: CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1
• InChI: InChI=1S/C29H34N8O/c1-2-35-13-9-23(10-14-35)36-15-17-37(18-16-36)28(38)27-20-21-19-22(6-7-24(21)33-27)32-29-31-12-8-26(34-29)25-5-3-4-11-30-25/h3-8,11-12,19-20,23,33H,2,9-10,13-18H2,1H3,(H,31,32,34)
• InChIKey: HOSXMJIEFKQWPB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233669) is [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

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

The canonical SMILES for [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1.

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

The InChIKey is HOSXMJIEFKQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-2-35-13-9-23(10-14-35)36-15-17-37(18-16-36)28(38)27-20-21-19-22(6-7-24(21)33-27)32-29-31-12-8-26(34-29)25-5-3-4-11-30-25/h3-8,11-12,19-20,23,33H,2,9-10,13-18H2,1H3,(H,31,32,34).

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

[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 510.65 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).