2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine

C25H30N8O2S — CID 167426834

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine (PubChem CID 167426834) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine
• PubChem CID: 167426834
• Molecular Formula: C25H30N8O2S
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine
• SMILES: CC(C)c1c(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc(C#CCN2CCCC2)c1N
• InChI: InChI=1S/C25H30N8O2S/c1-17(2)22-23(26)18(6-5-13-32-11-3-4-12-32)14-28-25(22)31-21-9-10-27-24(30-21)19-15-29-33(16-19)36(34,35)20-7-8-20/h9-10,14-17,20H,3-4,7-8,11-13H2,1-2H3,(H3,26,27,28,30,31)
• InChIKey: AEOBQVBQZVXPMW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine?

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine (CID 167426834) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine?

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine is CC(C)c1c(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc(C#CCN2CCCC2)c1N.

What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine?

The InChIKey is AEOBQVBQZVXPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-17(2)22-23(26)18(6-5-13-32-11-3-4-12-32)14-28-25(22)31-21-9-10-27-24(30-21)19-15-29-33(16-19)36(34,35)20-7-8-20/h9-10,14-17,20H,3-4,7-8,11-13H2,1-2H3,(H3,26,27,28,30,31).

What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine?

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine has a molecular weight of 506.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-3-propan-2-yl-5-(3-pyrrolidin-1-ylprop-1-ynyl)pyridine-2,4-diamine is sourced from PubChem (CID 167426834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).