N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C59H66F6N16O5 — CID 145057960

About N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 145057960) has the molecular formula C59H66F6N16O5 and a molecular weight of 1193.27 g/mol. Its IUPAC name is N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 145057960
• Molecular Formula: C59H66F6N16O5
• Molecular Weight: 1193.27 g/mol
• Exact Mass: 1192.53
• IUPAC Name: N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(C)nc4cc(OC(F)(F)F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C5CC5)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H36N8O2.C29H30F6N8O3/c1-7-29(39)33-23-17-24(27(40-6)18-26(23)37(5)15-14-36(3)4)34-30-31-13-12-28(35-30)38-19(2)32-22-16-21(20-8-9-20)10-11-25(22)38;1-7-25(44)38-20-13-21(24(45-6)14-23(20)42(5)11-10-41(3)4)39-27-36-15-18(28(30,31)32)26(40-27)43-16(2)37-19-12-17(8-9-22(19)43)46-29(33,34)35/h7,10-13,16-18,20H,1,8-9,14-15H2,2-6H3,(H,33,39)(H,31,34,35);7-9,12-15H,1,10-11H2,2-6H3,(H,38,44)(H,36,39,40)
• InChIKey: LCSPQSWSNPXPSY-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 210.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.27
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 145057960) is N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(C)nc4cc(OC(F)(F)F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C5CC5)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LCSPQSWSNPXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2.C29H30F6N8O3/c1-7-29(39)33-23-17-24(27(40-6)18-26(23)37(5)15-14-36(3)4)34-30-31-13-12-28(35-30)38-19(2)32-22-16-21(20-8-9-20)10-11-25(22)38;1-7-25(44)38-20-13-21(24(45-6)14-23(20)42(5)11-10-41(3)4)39-27-36-15-18(28(30,31)32)26(40-27)43-16(2)37-19-12-17(8-9-22(19)43)46-29(33,34)35/h7,10-13,16-18,20H,1,8-9,14-15H2,2-6H3,(H,33,39)(H,31,34,35);7-9,12-15H,1,10-11H2,2-6H3,(H,38,44)(H,36,39,40).

What are the key properties of N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1193.27 g/mol, XLogP of 10.79, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 145057960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).