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

C124H167Cl2F5N32O13 — CID 160554914

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

6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (PubChem CID 160554914) has the molecular formula C124H167Cl2F5N32O13 and a molecular weight of 2480.81 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• PubChem CID: 160554914
• Molecular Formula: C124H167Cl2F5N32O13
• Molecular Weight: 2480.81 g/mol
• Exact Mass: 2478.28
• IUPAC Name: 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC(C)C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CC(C)Oc1nc2c(F)cc(-c3ccnc(Cl)n3)cc2n1C(C)C.CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(OC(C)C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(OC(C)C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N.[2H]CF
• InChI: InChI=1S/C32H41FN8O3.2C29H39FN8O2.C17H18ClFN4O.C12H20N4O3.C3H3ClO.CH3F.CH4O/c1-10-29(42)35-24-17-25(28(43-9)18-26(24)40(8)14-13-39(6)7)37-31-34-12-11-23(36-31)21-15-22(33)30-27(16-21)41(19(2)3)32(38-30)44-20(4)5;2*1-17(2)38-25-14-19(13-20(30)27(25)35-29(38)40-18(3)4)22-9-10-32-28(33-22)34-23-15-21(31)24(16-26(23)39-8)37(7)12-11-36(5)6;1-9(2)23-14-8-11(13-5-6-20-16(18)21-13)7-12(19)15(14)22-17(23)24-10(3)4;1-14(2)5-6-15(3)10-8-12(19-4)9(13)7-11(10)16(17)18;1-2-3(4)5;2*1-2/h10-12,15-20H,1,13-14H2,2-9H3,(H,35,42)(H,34,36,37);2*9-10,13-18H,11-12,31H2,1-8H3,(H,32,33,34);5-10H,1-4H3;7-8H,5-6,13H2,1-4H3;2H,1H2;1H3;2H,1H3/i;;;;;;1D
• InChIKey: QYNZKVZJYUQZKQ-IDEIXCOCSA-N
• XLogP: 23.51
• TPSA: 497.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2480.81
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

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

The IUPAC name of 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (CID 160554914) is 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

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

The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC(C)C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CC(C)Oc1nc2c(F)cc(-c3ccnc(Cl)n3)cc2n1C(C)C.CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(OC(C)C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(F)c3nc(OC(C)C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N.[2H]CF.

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

The InChIKey is QYNZKVZJYUQZKQ-IDEIXCOCSA-N. The full InChI is InChI=1S/C32H41FN8O3.2C29H39FN8O2.C17H18ClFN4O.C12H20N4O3.C3H3ClO.CH3F.CH4O/c1-10-29(42)35-24-17-25(28(43-9)18-26(24)40(8)14-13-39(6)7)37-31-34-12-11-23(36-31)21-15-22(33)30-27(16-21)41(19(2)3)32(38-30)44-20(4)5;2*1-17(2)38-25-14-19(13-20(30)27(25)35-29(38)40-18(3)4)22-9-10-32-28(33-22)34-23-15-21(31)24(16-26(23)39-8)37(7)12-11-36(5)6;1-9(2)23-14-8-11(13-5-6-20-16(18)21-13)7-12(19)15(14)22-17(23)24-10(3)4;1-14(2)5-6-15(3)10-8-12(19-4)9(13)7-11(10)16(17)18;1-2-3(4)5;2*1-2/h10-12,15-20H,1,13-14H2,2-9H3,(H,35,42)(H,34,36,37);2*9-10,13-18H,11-12,31H2,1-8H3,(H,32,33,34);5-10H,1-4H3;7-8H,5-6,13H2,1-4H3;2H,1H2;1H3;2H,1H3/i;;;;;;1D;.

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

6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride has a molecular weight of 2480.81 g/mol, XLogP of 23.51, 46 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-yl-2-propan-2-yloxybenzimidazole;deuterio(fluoro)methane;bis(1-N-[2-(dimethylamino)ethyl]-4-N-[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine);4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-3-propan-2-yl-2-propan-2-yloxybenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 160554914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).