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

C30H37N7O2 — CID 159475890

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 159475890) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 159475890
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(CC)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H37N7O2/c1-8-20-16-22(21-11-13-36(5)26(21)17-20)23-10-12-31-30(33-23)34-25-18-24(32-29(38)9-2)27(19-28(25)39-7)37(6)15-14-35(3)4/h9-13,16-19H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,31,33,34)
• InChIKey: MTODUBLPNYZPIT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 159475890) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(CC)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is MTODUBLPNYZPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-8-20-16-22(21-11-13-36(5)26(21)17-20)23-10-12-31-30(33-23)34-25-18-24(32-29(38)9-2)27(19-28(25)39-7)37(6)15-14-35(3)4/h9-13,16-19H,2,8,14-15H2,1,3-7H3,(H,32,38)(H,31,33,34).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 527.67 g/mol, XLogP of 5.07, 11 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]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 159475890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).