5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile

C100H128Cl4F3N29O11S4 — CID 159302700

About 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile

5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile (PubChem CID 159302700) has the molecular formula C100H128Cl4F3N29O11S4 and a molecular weight of 2239.39 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile
• PubChem CID: 159302700
• Molecular Formula: C100H128Cl4F3N29O11S4
• Molecular Weight: 2239.39 g/mol
• Exact Mass: 2235.79
• IUPAC Name: 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile
• SMILES: CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCNCC3)cc2OC2CC2)ncc1Cl.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC(F)(F)F)ncc1Cl.COc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1.Cc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C26H31ClN8O3S.C25H34ClN7O3S.C25H34ClN7O2S.C24H29ClF3N7O3S/c1-15(2)39(36,37)25-22(14-35(3)34-25)31-24-20(27)13-30-26(33-24)32-21-10-17(12-28)19(16-6-8-29-9-7-16)11-23(21)38-18-4-5-18;1-15(2)37(34,35)24-21(14-33(5)31-24)28-23-19(26)13-27-25(30-23)29-20-11-16(3)18(12-22(20)36-6)17-7-9-32(4)10-8-17;1-15(2)36(34,35)24-22(14-33(6)31-24)28-23-20(26)13-27-25(30-23)29-21-12-16(3)19(11-17(21)4)18-7-9-32(5)10-8-18;1-14(2)39(36,37)22-19(13-35(4)33-22)30-21-17(25)12-29-23(32-21)31-18-6-5-16(11-20(18)38-24(26,27)28)15-7-9-34(3)10-8-15/h10-11,13-16,18,29H,4-9H2,1-3H3,(H2,30,31,32,33);11-15,17H,7-10H2,1-6H3,(H2,27,28,29,30);11-15,18H,7-10H2,1-6H3,(H2,27,28,29,30);5-6,11-15H,7-10H2,1-4H3,(H2,29,30,31,32)
• InChIKey: LBNNHGXCYAWARD-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 480.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.39
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile?

The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile (CID 159302700) is 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile.

What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile?

The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCNCC3)cc2OC2CC2)ncc1Cl.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC(F)(F)F)ncc1Cl.COc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1.Cc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile?

The InChIKey is LBNNHGXCYAWARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O3S.C25H34ClN7O3S.C25H34ClN7O2S.C24H29ClF3N7O3S/c1-15(2)39(36,37)25-22(14-35(3)34-25)31-24-20(27)13-30-26(33-24)32-21-10-17(12-28)19(16-6-8-29-9-7-16)11-23(21)38-18-4-5-18;1-15(2)37(34,35)24-21(14-33(5)31-24)28-23-19(26)13-27-25(30-23)29-20-11-16(3)18(12-22(20)36-6)17-7-9-32(4)10-8-17;1-15(2)36(34,35)24-22(14-33(6)31-24)28-23-20(26)13-27-25(30-23)29-21-12-16(3)19(11-17(21)4)18-7-9-32(5)10-8-18;1-14(2)39(36,37)22-19(13-35(4)33-22)30-21-17(25)12-29-23(32-21)31-18-6-5-16(11-20(18)38-24(26,27)28)15-7-9-34(3)10-8-15/h10-11,13-16,18,29H,4-9H2,1-3H3,(H2,30,31,32,33);11-15,17H,7-10H2,1-6H3,(H2,27,28,29,30);11-15,18H,7-10H2,1-6H3,(H2,27,28,29,30);5-6,11-15H,7-10H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile?

5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile has a molecular weight of 2239.39 g/mol, XLogP of 19.27, 32 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-piperidin-4-ylbenzonitrile is sourced from PubChem (CID 159302700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).