2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine

C30H36F4N10O2S — CID 175846212

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine (PubChem CID 175846212) has the molecular formula C30H36F4N10O2S and a molecular weight of 676.75 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine
• PubChem CID: 175846212
• Molecular Formula: C30H36F4N10O2S
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.27
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine
• SMILES: CN(CC(F)F)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(CC(F)F)n2)CC1
• InChI: InChI=1S/C30H36F4N10O2S/c1-42(17-26(31)32)15-19-2-4-21(5-3-19)38-25-12-29(36-14-23(25)24-9-11-43(41-24)18-27(33)34)39-28-8-10-35-30(40-28)20-13-37-44(16-20)47(45,46)22-6-7-22/h8-14,16,19,21-22,26-27H,2-7,15,17-18H2,1H3,(H2,35,36,38,39,40)
• InChIKey: NODHXEXNQKPQEV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 135.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine (CID 175846212) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine is CN(CC(F)F)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(CC(F)F)n2)CC1.

What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine?

The InChIKey is NODHXEXNQKPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N10O2S/c1-42(17-26(31)32)15-19-2-4-21(5-3-19)38-25-12-29(36-14-23(25)24-9-11-43(41-24)18-27(33)34)39-28-8-10-35-30(40-28)20-13-37-44(16-20)47(45,46)22-6-7-22/h8-14,16,19,21-22,26-27H,2-7,15,17-18H2,1H3,(H2,35,36,38,39,40).

What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine?

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine has a molecular weight of 676.75 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[[2,2-difluoroethyl(methyl)amino]methyl]cyclohexyl]-5-[1-(2,2-difluoroethyl)pyrazol-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 175846212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).