N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C34H37N7O3 — CID 156853940

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 156853940) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 156853940
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(OC)cc3)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C34H37N7O3/c1-7-32(42)36-27-20-28(31(44-6)21-30(27)40(4)19-18-39(2)3)37-34-35-22-26(23-12-14-25(43-5)15-13-23)33(38-34)41-17-16-24-10-8-9-11-29(24)41/h7-17,20-22H,1,18-19H2,2-6H3,(H,36,42)(H,35,37,38)
• InChIKey: HJDNPYGTAWJXEF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.97
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 N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 156853940) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(-c3ccc(OC)cc3)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is HJDNPYGTAWJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-7-32(42)36-27-20-28(31(44-6)21-30(27)40(4)19-18-39(2)3)37-34-35-22-26(23-12-14-25(43-5)15-13-23)33(38-34)41-17-16-24-10-8-9-11-29(24)41/h7-17,20-22H,1,18-19H2,2-6H3,(H,36,42)(H,35,37,38).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 591.72 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 156853940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).