N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide

C28H32FN7O2 — CID 118578939

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 118578939) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 118578939
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H32FN7O2/c1-18(29)27(37)31-22-15-23(26(38-6)16-25(22)35(4)14-13-34(2)3)33-28-30-12-11-21(32-28)20-17-36(5)24-10-8-7-9-19(20)24/h7-12,15-17H,1,13-14H2,2-6H3,(H,31,37)(H,30,32,33)
• InChIKey: RZHOAFIHCFUPIH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 87.55 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	517.61
LogP ≤ 5	4.81
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]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 118578939) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is RZHOAFIHCFUPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-18(29)27(37)31-22-15-23(26(38-6)16-25(22)35(4)14-13-34(2)3)33-28-30-12-11-21(32-28)20-17-36(5)24-10-8-7-9-19(20)24/h7-12,15-17H,1,13-14H2,2-6H3,(H,31,37)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 517.61 g/mol, XLogP of 4.81, 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-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 118578939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).