(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide

C33H42N8O2 — CID 126649155

About (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 126649155) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 126649155
• Molecular Formula: C33H42N8O2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.34
• IUPAC Name: (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN2CCCCC2)cc1Nc1nccc(-n2ccc3ccccc32)n1
• InChI: InChI=1S/C33H42N8O2/c1-38(2)21-22-39(3)29-24-30(43-4)27(23-26(29)35-32(42)13-10-19-40-17-8-5-9-18-40)36-33-34-16-14-31(37-33)41-20-15-25-11-6-7-12-28(25)41/h6-7,10-16,20,23-24H,5,8-9,17-19,21-22H2,1-4H3,(H,35,42)(H,34,36,37)/b13-10+
• InChIKey: RFXSZGZOEUBHOV-JLHYYAGUSA-N
• XLogP: 5.15
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide (CID 126649155) is (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN2CCCCC2)cc1Nc1nccc(-n2ccc3ccccc32)n1.

What is the InChIKey of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is RFXSZGZOEUBHOV-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-38(2)21-22-39(3)29-24-30(43-4)27(23-26(29)35-32(42)13-10-19-40-17-8-5-9-18-40)36-33-34-16-14-31(37-33)41-20-15-25-11-6-7-12-28(25)41/h6-7,10-16,20,23-24H,5,8-9,17-19,21-22H2,1-4H3,(H,35,42)(H,34,36,37)/b13-10+.

What are the key properties of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?

(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 582.75 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 126649155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).