6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C28H32F2N8O2S — CID 169155830

About 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 169155830) has the molecular formula C28H32F2N8O2S and a molecular weight of 582.68 g/mol. Its IUPAC name is 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 169155830
• Molecular Formula: C28H32F2N8O2S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(N(C)c3cc(F)c(S(C)(=O)=O)cc3F)nc(-c3cnn(C4CCCCC4)c3)c2C2CC2)n[nH]1
• InChI: InChI=1S/C28H32F2N8O2S/c1-16-11-24(36-35-16)32-27-25(17-9-10-17)26(18-14-31-38(15-18)19-7-5-4-6-8-19)33-28(34-27)37(2)22-12-21(30)23(13-20(22)29)41(3,39)40/h11-15,17,19H,4-10H2,1-3H3,(H2,32,33,34,35,36)
• InChIKey: XBNNRKDXNYGETD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 169155830) is 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N(C)c3cc(F)c(S(C)(=O)=O)cc3F)nc(-c3cnn(C4CCCCC4)c3)c2C2CC2)n[nH]1.

What is the InChIKey of 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is XBNNRKDXNYGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S/c1-16-11-24(36-35-16)32-27-25(17-9-10-17)26(18-14-31-38(15-18)19-7-5-4-6-8-19)33-28(34-27)37(2)22-12-21(30)23(13-20(22)29)41(3,39)40/h11-15,17,19H,4-10H2,1-3H3,(H2,32,33,34,35,36).

What are the key properties of 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 582.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclohexylpyrazol-4-yl)-5-cyclopropyl-2-N-(2,5-difluoro-4-methylsulfonylphenyl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 169155830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).