6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride

C115H141Cl2F13N32O9 — CID 157441253

About 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride

6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride (PubChem CID 157441253) has the molecular formula C115H141Cl2F13N32O9 and a molecular weight of 2434.49 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride
• PubChem CID: 157441253
• Molecular Formula: C115H141Cl2F13N32O9
• Molecular Weight: 2434.49 g/mol
• Exact Mass: 2432.08
• IUPAC Name: 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CC(C)n1c(C(F)F)nc2c(F)cc(-c3ccnc(Cl)n3)cc21.CNCCN(C)c1cc(OC)c(N)cc1[N+](=O)[O-].CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(C(F)F)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(C(F)F)n(C(C)C)c3c2)n1.[2H]CF
• InChI: InChI=1S/C30H35F3N8O2.2C27H33F3N8O.C15H12ClF3N4.C11H18N4O3.C3H3ClO.CH3F.CH4O/c1-8-26(42)35-21-15-22(25(43-7)16-23(21)40(6)12-11-39(4)5)37-30-34-10-9-20(36-30)18-13-19(31)27-24(14-18)41(17(2)3)29(38-27)28(32)33;2*1-15(2)38-22-12-16(11-17(28)24(22)35-26(38)25(29)30)19-7-8-32-27(33-19)34-20-13-18(31)21(14-23(20)39-6)37(5)10-9-36(3)4;1-7(2)23-11-6-8(10-3-4-20-15(16)21-10)5-9(17)12(11)22-14(23)13(18)19;1-13-4-5-14(2)9-7-11(18-3)8(12)6-10(9)15(16)17;1-2-3(4)5;2*1-2/h8-10,13-17,28H,1,11-12H2,2-7H3,(H,35,42)(H,34,36,37);2*7-8,11-15,25H,9-10,31H2,1-6H3,(H,32,33,34);3-7,13H,1-2H3;6-7,13H,4-5,12H2,1-3H3;2H,1H2;1H3;2H,1H3/i;;;;;;1D
• InChIKey: BRRXLPDRGSBNNF-IDEIXCOCSA-N
• XLogP: 23.77
• TPSA: 469.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.49
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride?

The IUPAC name of 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride (CID 157441253) is 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride.

What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride?

The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CC(C)n1c(C(F)F)nc2c(F)cc(-c3ccnc(Cl)n3)cc21.CNCCN(C)c1cc(OC)c(N)cc1[N+](=O)[O-].CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(C(F)F)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(C(F)F)n(C(C)C)c3c2)n1.[2H]CF.

What is the InChIKey of 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride?

The InChIKey is BRRXLPDRGSBNNF-IDEIXCOCSA-N. The full InChI is InChI=1S/C30H35F3N8O2.2C27H33F3N8O.C15H12ClF3N4.C11H18N4O3.C3H3ClO.CH3F.CH4O/c1-8-26(42)35-21-15-22(25(43-7)16-23(21)40(6)12-11-39(4)5)37-30-34-10-9-20(36-30)18-13-19(31)27-24(14-18)41(17(2)3)29(38-27)28(32)33;2*1-15(2)38-22-12-16(11-17(28)24(22)35-26(38)25(29)30)19-7-8-32-27(33-19)34-20-13-18(31)21(14-23(20)39-6)37(5)10-9-36(3)4;1-7(2)23-11-6-8(10-3-4-20-15(16)21-10)5-9(17)12(11)22-14(23)13(18)19;1-13-4-5-14(2)9-7-11(18-3)8(12)6-10(9)15(16)17;1-2-3(4)5;2*1-2/h8-10,13-17,28H,1,11-12H2,2-7H3,(H,35,42)(H,34,36,37);2*7-8,11-15,25H,9-10,31H2,1-6H3,(H,32,33,34);3-7,13H,1-2H3;6-7,13H,4-5,12H2,1-3H3;2H,1H2;1H3;2H,1H3/i;;;;;;1D;.

What are the key properties of 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride?

6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride has a molecular weight of 2434.49 g/mol, XLogP of 23.77, 42 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloropyrimidin-4-yl)-2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;bis(4-N-[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);methanol;2-methoxy-4-N-methyl-4-N-[2-(methylamino)ethyl]-5-nitrobenzene-1,4-diamine;prop-2-enoyl chloride is sourced from PubChem (CID 157441253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).