4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine

C27H33N9O2S — CID 175868909

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

4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine (PubChem CID 175868909) has the molecular formula C27H33N9O2S and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine
• PubChem CID: 175868909
• Molecular Formula: C27H33N9O2S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.25
• IUPAC Name: 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine
• SMILES: CCC(C)C1(N)CC(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)=NC=C1C#Cc1cnn(C(C)C)c1
• InChI: InChI=1S/C27H33N9O2S/c1-5-19(4)27(28)12-25(30-15-22(27)7-6-20-13-31-35(16-20)18(2)3)33-24-10-11-29-26(34-24)21-14-32-36(17-21)39(37,38)23-8-9-23/h10-11,13-19,23H,5,8-9,12,28H2,1-4H3,(H,29,30,33,34)
• InChIKey: XILULLUHIRCUAQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.35
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 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine?

The IUPAC name of 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine (CID 175868909) is 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine.

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

The canonical SMILES for 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine is CCC(C)C1(N)CC(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)=NC=C1C#Cc1cnn(C(C)C)c1.

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

The InChIKey is XILULLUHIRCUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2S/c1-5-19(4)27(28)12-25(30-15-22(27)7-6-20-13-31-35(16-20)18(2)3)33-24-10-11-29-26(34-24)21-14-32-36(17-21)39(37,38)23-8-9-23/h10-11,13-19,23H,5,8-9,12,28H2,1-4H3,(H,29,30,33,34).

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

4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine has a molecular weight of 547.69 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-3H-pyridine-2,4-diamine is sourced from PubChem (CID 175868909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).