N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H37N7O2 — CID 121280077

About N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280077) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280077
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(C5CC5)cccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H37N7O2/c1-7-29(39)33-25-17-26(28(40-6)18-27(25)37(4)16-15-36(2)3)35-31-32-14-13-24(34-31)23-19-38(5)30-21(20-11-12-20)9-8-10-22(23)30/h7-10,13-14,17-20H,1,11-12,15-16H2,2-6H3,(H,33,39)(H,32,34,35)
• InChIKey: KVVHIARIIWQMRC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.39
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-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280077) is N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(C5CC5)cccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KVVHIARIIWQMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-7-29(39)33-25-17-26(28(40-6)18-27(25)37(4)16-15-36(2)3)35-31-32-14-13-24(34-31)23-19-38(5)30-21(20-11-12-20)9-8-10-22(23)30/h7-10,13-14,17-20H,1,11-12,15-16H2,2-6H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 539.68 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).