N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H33N7O2 — CID 137421451

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 137421451) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137421451
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(C)n2)c(C=O)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33N7O2/c1-7-29(38)33-25-15-23(20(18-37)14-27(25)35(5)13-12-34(3)4)32-28-16-24(30-19(2)31-28)22-17-36(6)26-11-9-8-10-21(22)26/h7-11,14-18H,1,12-13H2,2-6H3,(H,33,38)(H,30,31,32)
• InChIKey: HFAYEVDVMQHKPP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 137421451) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(C)n2)c(C=O)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HFAYEVDVMQHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-7-29(38)33-25-15-23(20(18-37)14-27(25)35(5)13-12-34(3)4)32-28-16-24(30-19(2)31-28)22-17-36(6)26-11-9-8-10-21(22)26/h7-11,14-18H,1,12-13H2,2-6H3,(H,33,38)(H,30,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137421451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).