N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H34FN7O2 — CID 155554878

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155554878) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155554878
• Molecular Formula: C29H34FN7O2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34FN7O2/c1-8-28(38)32-23-15-24(27(39-7)16-26(23)36(5)12-11-35(3)4)34-29-31-18(2)13-22(33-29)21-17-37(6)25-10-9-19(30)14-20(21)25/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34)
• InChIKey: RRXMWSLHIMFVEZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.96
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-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155554878) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is RRXMWSLHIMFVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-8-28(38)32-23-15-24(27(39-7)16-26(23)36(5)12-11-35(3)4)34-29-31-18(2)13-22(33-29)21-17-37(6)25-10-9-19(30)14-20(21)25/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 531.64 g/mol, XLogP of 4.96, 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]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155554878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).