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

C27H30FN9O2S — CID 175868919

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

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine (PubChem CID 175868919) has the molecular formula C27H30FN9O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine
• PubChem CID: 175868919
• Molecular Formula: C27H30FN9O2S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine
• SMILES: Cn1cc(C#CC2=CNC(N)(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C=C2NC2CCCC(F)C2)cn1
• InChI: InChI=1S/C27H30FN9O2S/c1-36-16-18(13-32-36)5-6-19-14-31-27(29,12-24(19)34-22-4-2-3-21(28)11-22)25-9-10-30-26(35-25)20-15-33-37(17-20)40(38,39)23-7-8-23/h9-10,12-17,21-23,31,34H,2-4,7-8,11,29H2,1H3
• InChIKey: YJZCFQUTEMDCBS-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
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-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine?

The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine (CID 175868919) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine.

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

The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine is Cn1cc(C#CC2=CNC(N)(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C=C2NC2CCCC(F)C2)cn1.

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

The InChIKey is YJZCFQUTEMDCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2S/c1-36-16-18(13-32-36)5-6-19-14-31-27(29,12-24(19)34-22-4-2-3-21(28)11-22)25-9-10-30-26(35-25)20-15-33-37(17-20)40(38,39)23-7-8-23/h9-10,12-17,21-23,31,34H,2-4,7-8,11,29H2,1H3.

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

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine has a molecular weight of 563.66 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3-fluorocyclohexyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175868919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).