N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H30F2N8O2 — CID 178090187

About N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 178090187) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 178090187
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nc4cc(F)cc(F)c4n3C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H30F2N8O2/c1-7-24(38)31-19-14-20(23(39-6)15-22(19)36(4)11-10-35(2)3)34-27-30-9-8-18(33-27)26-32-21-13-16(28)12-17(29)25(21)37(26)5/h7-9,12-15H,1,10-11H2,2-6H3,(H,31,38)(H,30,33,34)
• InChIKey: FLXMWEJFPZUXGX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 178090187) is N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nc4cc(F)cc(F)c4n3C)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is FLXMWEJFPZUXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-7-24(38)31-19-14-20(23(39-6)15-22(19)36(4)11-10-35(2)3)34-27-30-9-8-18(33-27)26-32-21-13-16(28)12-17(29)25(21)37(26)5/h7-9,12-15H,1,10-11H2,2-6H3,(H,31,38)(H,30,33,34).

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

N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 536.59 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5,7-difluoro-1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 178090187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).