N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C34H38N8O2 — CID 166633257

About N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 166633257) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 166633257
• Molecular Formula: C34H38N8O2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1
• InChI: InChI=1S/C34H38N8O2/c1-6-33(43)37-26-20-27(31(44-5)21-30(26)41(3)19-18-40(2)22-24-12-8-7-9-13-24)38-34-35-17-16-32(39-34)36-28-23-42(4)29-15-11-10-14-25(28)29/h6-17,20-21,23H,1,18-19,22H2,2-5H3,(H,37,43)(H2,35,36,38,39)
• InChIKey: IEUIFNRSXNCVOU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 99.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
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 N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 166633257) is N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1.

What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is IEUIFNRSXNCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-6-33(43)37-26-20-27(31(44-5)21-30(26)41(3)19-18-40(2)22-24-12-8-7-9-13-24)38-34-35-17-16-32(39-34)36-28-23-42(4)29-15-11-10-14-25(28)29/h6-17,20-21,23H,1,18-19,22H2,2-5H3,(H,37,43)(H2,35,36,38,39).

What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 590.73 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[benzyl(methyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-[(1-methylindol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166633257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).