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

C32H40N6O3 — CID 161060343

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

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 161060343) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-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]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 161060343
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCCC(O)C(CC)COc1ccnc(-c2ccnc(Cc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
• InChI: InChI=1S/C32H40N6O3/c1-4-6-30(39)23(5-2)21-41-25-9-11-33-28(20-25)27-10-12-34-31(36-27)18-22-7-8-26-24(17-22)19-29(35-26)32(40)38-15-13-37(3)14-16-38/h7-12,17,19-20,23,30,35,39H,4-6,13-16,18,21H2,1-3H3
• InChIKey: OPYXYXWXTQPUIS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-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]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 161060343) is [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-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]methyl]-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]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CCCC(O)C(CC)COc1ccnc(-c2ccnc(Cc3ccc4[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]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is OPYXYXWXTQPUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-4-6-30(39)23(5-2)21-41-25-9-11-33-28(20-25)27-10-12-34-31(36-27)18-22-7-8-26-24(17-22)19-29(35-26)32(40)38-15-13-37(3)14-16-38/h7-12,17,19-20,23,30,35,39H,4-6,13-16,18,21H2,1-3H3.

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

[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 556.71 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]methyl]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 161060343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).