2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine

C30H32F4N10O2S — CID 175857964

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine (PubChem CID 175857964) has the molecular formula C30H32F4N10O2S and a molecular weight of 672.71 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine
• PubChem CID: 175857964
• Molecular Formula: C30H32F4N10O2S
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.24
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(NCCF)CC4)c(C#Cc4cnn(CC(F)(F)F)c4)cn3)n2)cn1
• InChI: InChI=1S/C30H32F4N10O2S/c31-10-12-35-23-3-5-24(6-4-23)40-26-13-28(37-15-21(26)2-1-20-14-38-43(17-20)19-30(32,33)34)41-27-9-11-36-29(42-27)22-16-39-44(18-22)47(45,46)25-7-8-25/h9,11,13-18,23-25,35H,3-8,10,12,19H2,(H2,36,37,40,41,42)
• InChIKey: UNMUEHKGUQSBJJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine (CID 175857964) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]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]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(NCCF)CC4)c(C#Cc4cnn(CC(F)(F)F)c4)cn3)n2)cn1.

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

The InChIKey is UNMUEHKGUQSBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N10O2S/c31-10-12-35-23-3-5-24(6-4-23)40-26-13-28(37-15-21(26)2-1-20-14-38-43(17-20)19-30(32,33)34)41-27-9-11-36-29(42-27)22-16-39-44(18-22)47(45,46)25-7-8-25/h9,11,13-18,23-25,35H,3-8,10,12,19H2,(H2,36,37,40,41,42).

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine has a molecular weight of 672.71 g/mol, XLogP of 4.26, 11 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]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]pyridine-2,4-diamine is sourced from PubChem (CID 175857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).