5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

C24H29ClF3N7O2S — CID 144966576

About 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966576) has the molecular formula C24H29ClF3N7O2S and a molecular weight of 572.06 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 144966576
• Molecular Formula: C24H29ClF3N7O2S
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.17
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCNCC1
• InChI: InChI=1S/C24H29ClF3N7O2S/c1-13(2)38(36)22-19(12-35(4)34-22)31-21-17(25)11-30-23(33-21)32-18-9-14(3)16(15-5-7-29-8-6-15)10-20(18)37-24(26,27)28/h9-13,15,29H,5-8H2,1-4H3,(H2,30,31,32,33)
• InChIKey: FATZEQJDYPBGSU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966576) is 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCNCC1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is FATZEQJDYPBGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N7O2S/c1-13(2)38(36)22-19(12-35(4)34-22)31-21-17(25)11-30-23(33-21)32-18-9-14(3)16(15-5-7-29-8-6-15)10-20(18)37-24(26,27)28/h9-13,15,29H,5-8H2,1-4H3,(H2,30,31,32,33).

What are the key properties of 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 572.06 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).