2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine

C28H35FN10O2S — CID 167425629

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (PubChem CID 167425629) has the molecular formula C28H35FN10O2S and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
• PubChem CID: 167425629
• Molecular Formula: C28H35FN10O2S
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
• SMILES: Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NCC2CCC(NCCF)CC2)n1
• InChI: InChI=1S/C28H35FN10O2S/c1-38-13-9-24(37-38)23-17-33-27(14-25(23)32-15-19-2-4-21(5-3-19)30-12-10-29)35-26-8-11-31-28(36-26)20-16-34-39(18-20)42(40,41)22-6-7-22/h8-9,11,13-14,16-19,21-22,30H,2-7,10,12,15H2,1H3,(H2,31,32,33,35,36)
• InChIKey: FISSRNGJBCSHRJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (CID 167425629) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-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-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NCC2CCC(NCCF)CC2)n1.

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

The InChIKey is FISSRNGJBCSHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN10O2S/c1-38-13-9-24(37-38)23-17-33-27(14-25(23)32-15-19-2-4-21(5-3-19)30-12-10-29)35-26-8-11-31-28(36-26)20-16-34-39(18-20)42(40,41)22-6-7-22/h8-9,11,13-14,16-19,21-22,30H,2-7,10,12,15H2,1H3,(H2,31,32,33,35,36).

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine has a molecular weight of 594.72 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 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-fluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is sourced from PubChem (CID 167425629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).