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

C23H27ClF3N7O3S — CID 118550100

About 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-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 118550100) has the molecular formula C23H27ClF3N7O3S and a molecular weight of 574.03 g/mol. Its IUPAC name is 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-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: 118550100
• Molecular Formula: C23H27ClF3N7O3S
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.15
• IUPAC Name: 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(C3CCNCC3)cc2OC(F)(F)F)ncc1Cl
• InChI: InChI=1S/C23H27ClF3N7O3S/c1-13(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/h4-5,10-14,28H,6-9H2,1-3H3,(H2,29,30,31,32)
• InChIKey: UDKCFHAHFORLMC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 118550100) is 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-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-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(C3CCNCC3)cc2OC(F)(F)F)ncc1Cl.

What is the InChIKey of 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 UDKCFHAHFORLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N7O3S/c1-13(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/h4-5,10-14,28H,6-9H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 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-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 574.03 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 118550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).