4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

C133H155Cl3N28O13S4 — CID 159669243

About 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (PubChem CID 159669243) has the molecular formula C133H155Cl3N28O13S4 and a molecular weight of 2588.51 g/mol. Its IUPAC name is 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
• PubChem CID: 159669243
• Molecular Formula: C133H155Cl3N28O13S4
• Molecular Weight: 2588.51 g/mol
• Exact Mass: 2585.03
• IUPAC Name: 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc(CCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)CC1.COc1cc(C)c(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)cn1.Cc1c(Cl)cc(Cl)cc1-c1cc(CCCc2ccc(C(=O)N3CCOCC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(C[C@@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1cccc(-c2cc(NCCCc3ccc(S(C)(=O)=O)nc3)nc(N)n2)c1C.Cc1cccc(-c2cc(NCCCc3cncc(S(N)(=O)=O)c3)nc(N)n2)c1C
• InChI: InChI=1S/C25H26Cl2N4O2.C24H32N4O4S.C22H27N5O.C21H21ClN4O2S.C21H25N5O2S.C20H24N6O2S/c1-16-21(13-19(26)14-22(16)27)23-15-20(29-25(28)30-23)4-2-3-17-5-7-18(8-6-17)24(32)31-9-11-33-12-10-31;1-24(2,3)32-23(29)28-14-12-18(13-15-28)21-16-19(26-22(25)27-21)7-5-6-17-8-10-20(11-9-17)33(4,30)31;1-14-7-5-9-18(16(14)3)19-12-20(27-22(23)26-19)24-10-6-8-17-13-25-21(28-4)11-15(17)2;1-12-17(3-2-4-19(12)22)20-11-15(25-21(23)26-20)9-14-10-18(14)13-5-7-16(8-6-13)29(24,27)28;1-14-6-4-8-17(15(14)2)18-12-19(26-21(22)25-18)23-11-5-7-16-9-10-20(24-13-16)29(3,27)28;1-13-5-3-7-17(14(13)2)18-10-19(26-20(21)25-18)24-8-4-6-15-9-16(12-23-11-15)29(22,27)28/h5-8,13-15H,2-4,9-12H2,1H3,(H2,28,29,30);8-12,16H,5-7,13-15H2,1-4H3,(H2,25,26,27);5,7,9,11-13H,6,8,10H2,1-4H3,(H3,23,24,26,27);2-8,11,14,18H,9-10H2,1H3,(H2,23,25,26)(H2,24,27,28);4,6,8-10,12-13H,5,7,11H2,1-3H3,(H3,22,23,25,26);3,5,7,9-12H,4,6,8H2,1-2H3,(H2,22,27,28)(H3,21,24,25,26)/t;;;14-,18-;;/m...1../s1
• InChIKey: MTUMKBQIELVGAN-IVUDLORYSA-N
• XLogP: 22.05
• TPSA: 642.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2588.51
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (CID 159669243) is 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N1CC=C(c2cc(CCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)CC1.COc1cc(C)c(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)cn1.Cc1c(Cl)cc(Cl)cc1-c1cc(CCCc2ccc(C(=O)N3CCOCC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(C[C@@H]2C[C@@H]2c2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1cccc(-c2cc(NCCCc3ccc(S(C)(=O)=O)nc3)nc(N)n2)c1C.Cc1cccc(-c2cc(NCCCc3cncc(S(N)(=O)=O)c3)nc(N)n2)c1C.

What is the InChIKey of 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The InChIKey is MTUMKBQIELVGAN-IVUDLORYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2.C24H32N4O4S.C22H27N5O.C21H21ClN4O2S.C21H25N5O2S.C20H24N6O2S/c1-16-21(13-19(26)14-22(16)27)23-15-20(29-25(28)30-23)4-2-3-17-5-7-18(8-6-17)24(32)31-9-11-33-12-10-31;1-24(2,3)32-23(29)28-14-12-18(13-15-28)21-16-19(26-22(25)27-21)7-5-6-17-8-10-20(11-9-17)33(4,30)31;1-14-7-5-9-18(16(14)3)19-12-20(27-22(23)26-19)24-10-6-8-17-13-25-21(28-4)11-15(17)2;1-12-17(3-2-4-19(12)22)20-11-15(25-21(23)26-20)9-14-10-18(14)13-5-7-16(8-6-13)29(24,27)28;1-14-6-4-8-17(15(14)2)18-12-19(26-21(22)25-18)23-11-5-7-16-9-10-20(24-13-16)29(3,27)28;1-13-5-3-7-17(14(13)2)18-10-19(26-20(21)25-18)24-8-4-6-15-9-16(12-23-11-15)29(22,27)28/h5-8,13-15H,2-4,9-12H2,1H3,(H2,28,29,30);8-12,16H,5-7,13-15H2,1-4H3,(H2,25,26,27);5,7,9,11-13H,6,8,10H2,1-4H3,(H3,23,24,26,27);2-8,11,14,18H,9-10H2,1H3,(H2,23,25,26)(H2,24,27,28);4,6,8-10,12-13H,5,7,11H2,1-3H3,(H3,22,23,25,26);3,5,7,9-12H,4,6,8H2,1-2H3,(H2,22,27,28)(H3,21,24,25,26)/t;;;14-,18-;;/m...1../s1.

What are the key properties of 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 2588.51 g/mol, XLogP of 22.05, 38 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2S)-2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]methyl]cyclopropyl]benzenesulfonamide;[4-[3-[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]-morpholin-4-ylmethanone;5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-sulfonamide;tert-butyl 4-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-(2,3-dimethylphenyl)-4-N-[3-(6-methoxy-4-methyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine;6-(2,3-dimethylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159669243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).