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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C47H56Cl2F6N14O6S2 — CID 159192770

About 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 159192770) has the molecular formula C47H56Cl2F6N14O6S2 and a molecular weight of 1162.08 g/mol. Its IUPAC name is 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 159192770
• Molecular Formula: C47H56Cl2F6N14O6S2
• Molecular Weight: 1162.08 g/mol
• Exact Mass: 1160.32
• IUPAC Name: 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC(F)(F)F)ncc1Cl.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCNCC3)cc2OC(F)(F)F)ncc1Cl
• InChI: InChI=1S/C24H29ClF3N7O3S.C23H27ClF3N7O3S/c1-14(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;1-13(2)38(35,36)21-18(12-34(3)33-21)30-20-16(24)11-29-22(32-20)31-17-5-4-15(14-6-8-28-9-7-14)10-19(17)37-23(25,26)27/h5-6,11-15H,7-10H2,1-4H3,(H2,29,30,31,32);4-5,10-14,28H,6-9H2,1-3H3,(H2,29,30,31,32)
• InChIKey: KOHJEZHTNNDIFG-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 237.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.08
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 159192770) is 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC(F)(F)F)ncc1Cl.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCNCC3)cc2OC(F)(F)F)ncc1Cl.

What is the InChIKey of 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KOHJEZHTNNDIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N7O3S.C23H27ClF3N7O3S/c1-14(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;1-13(2)38(35,36)21-18(12-34(3)33-21)30-20-16(24)11-29-22(32-20)31-17-5-4-15(14-6-8-28-9-7-14)10-19(17)37-23(25,26)27/h5-6,11-15H,7-10H2,1-4H3,(H2,29,30,31,32);4-5,10-14,28H,6-9H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1162.08 g/mol, XLogP of 10.14, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159192770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).