[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C31H39N7O3 — CID 71233675

About [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233675) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 71233675
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCCC(O)C(CC)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
• InChI: InChI=1S/C31H39N7O3/c1-4-6-29(39)21(5-2)20-41-24-9-11-32-27(19-24)26-10-12-33-31(36-26)34-23-7-8-25-22(17-23)18-28(35-25)30(40)38-15-13-37(3)14-16-38/h7-12,17-19,21,29,35,39H,4-6,13-16,20H2,1-3H3,(H,33,34,36)
• InChIKey: CJGAWIALIWALNE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233675) is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CCCC(O)C(CC)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.

What is the InChIKey of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is CJGAWIALIWALNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-4-6-29(39)21(5-2)20-41-24-9-11-32-27(19-24)26-10-12-33-31(36-26)34-23-7-8-25-22(17-23)18-28(35-25)30(40)38-15-13-37(3)14-16-38/h7-12,17-19,21,29,35,39H,4-6,13-16,20H2,1-3H3,(H,33,34,36).

What are the key properties of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 557.70 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).