2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine

C27H28FN9O2S — CID 167426933

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine (PubChem CID 167426933) has the molecular formula C27H28FN9O2S and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine
• PubChem CID: 167426933
• Molecular Formula: C27H28FN9O2S
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.21
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine
• SMILES: Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCCC(F)C2)cn1
• InChI: InChI=1S/C27H28FN9O2S/c1-36-16-18(13-31-36)5-6-19-14-30-26(12-24(19)33-22-4-2-3-21(28)11-22)34-25-9-10-29-27(35-25)20-15-32-37(17-20)40(38,39)23-7-8-23/h9-10,12-17,21-23H,2-4,7-8,11H2,1H3,(H2,29,30,33,34,35)
• InChIKey: XNSAIBPOAFBTOM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine (CID 167426933) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-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-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine is Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCCC(F)C2)cn1.

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

The InChIKey is XNSAIBPOAFBTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O2S/c1-36-16-18(13-31-36)5-6-19-14-30-26(12-24(19)33-22-4-2-3-21(28)11-22)34-25-9-10-29-27(35-25)20-15-32-37(17-20)40(38,39)23-7-8-23/h9-10,12-17,21-23H,2-4,7-8,11H2,1H3,(H2,29,30,33,34,35).

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine has a molecular weight of 561.65 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).