2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C81H92Cl3N19O9S3 — CID 158155004

About 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158155004) has the molecular formula C81H92Cl3N19O9S3 and a molecular weight of 1678.31 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158155004
• Molecular Formula: C81H92Cl3N19O9S3
• Molecular Weight: 1678.31 g/mol
• Exact Mass: 1675.56
• IUPAC Name: 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)Oc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CC(C)Oc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1nc(-c2ccccc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
• InChI: InChI=1S/C31H36ClN7O3S.C26H33ClN6O3S.C24H23ClN6O3S/c1-20(2)42-30-27(14-13-25(36-30)22-9-11-23(12-10-22)39-17-15-33-16-18-39)37-31-34-19-24(32)29(38-31)35-26-7-5-6-8-28(26)43(40,41)21(3)4;1-16(2)36-25-22(10-9-20(31-25)18-11-13-28-14-12-18)32-26-29-15-19(27)24(33-26)30-21-7-5-6-8-23(21)37(34,35)17(3)4;1-31(2)35(32,33)21-12-8-7-11-19(21)27-22-17(25)15-26-24(30-22)29-20-14-13-18(28-23(20)34-3)16-9-5-4-6-10-16/h5-14,19-21,33H,15-18H2,1-4H3,(H2,34,35,37,38);5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,32,33);4-15H,1-3H3,(H2,26,27,29,30)
• InChIKey: FVOMJCBWKSHNJF-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 348.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.31
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158155004) is 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1nc(-c2ccc(N3CCNCC3)cc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CC(C)Oc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1nc(-c2ccccc2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.

What is the InChIKey of 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is FVOMJCBWKSHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O3S.C26H33ClN6O3S.C24H23ClN6O3S/c1-20(2)42-30-27(14-13-25(36-30)22-9-11-23(12-10-22)39-17-15-33-16-18-39)37-31-34-19-24(32)29(38-31)35-26-7-5-6-8-28(26)43(40,41)21(3)4;1-16(2)36-25-22(10-9-20(31-25)18-11-13-28-14-12-18)32-26-29-15-19(27)24(33-26)30-21-7-5-6-8-23(21)37(34,35)17(3)4;1-31(2)35(32,33)21-12-8-7-11-19(21)27-22-17(25)15-26-24(30-22)29-20-14-13-18(28-23(20)34-3)16-9-5-4-6-10-16/h5-14,19-21,33H,15-18H2,1-4H3,(H2,34,35,37,38);5-10,15-18,28H,11-14H2,1-4H3,(H2,29,30,32,33);4-15H,1-3H3,(H2,26,27,29,30).

What are the key properties of 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1678.31 g/mol, XLogP of 16.44, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(2-methoxy-6-phenyl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[6-(4-piperazin-1-ylphenyl)-2-propan-2-yloxy-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(6-piperidin-4-yl-2-propan-2-yloxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158155004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).