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

C25H31ClF3N7O3S — CID 118549795

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

5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549795) has the molecular formula C25H31ClF3N7O3S and a molecular weight of 602.08 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549795
• Molecular Formula: C25H31ClF3N7O3S
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.18
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCN(C)CC1
• InChI: InChI=1S/C25H31ClF3N7O3S/c1-14(2)40(37,38)23-20(13-36(5)34-23)31-22-18(26)12-30-24(33-22)32-19-10-15(3)17(11-21(19)39-25(27,28)29)16-6-8-35(4)9-7-16/h10-14,16H,6-9H2,1-5H3,(H2,30,31,32,33)
• InChIKey: IFGGCOSWGWXXLV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549795) is 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCN(C)CC1.

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

The InChIKey is IFGGCOSWGWXXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N7O3S/c1-14(2)40(37,38)23-20(13-36(5)34-23)31-22-18(26)12-30-24(33-22)32-19-10-15(3)17(11-21(19)39-25(27,28)29)16-6-8-35(4)9-7-16/h10-14,16H,6-9H2,1-5H3,(H2,30,31,32,33).

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

5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 602.08 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).