N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H36FN7O4S — CID 155519739

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155519739) has the molecular formula C28H36FN7O4S and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155519739
• Molecular Formula: C28H36FN7O4S
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: MLXUDJPUEMLBKJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155519739) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is MLXUDJPUEMLBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 585.71 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155519739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).