N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine

C29H28N10O2S — CID 167426619

About N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine

N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 167426619) has the molecular formula C29H28N10O2S and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine
• PubChem CID: 167426619
• Molecular Formula: C29H28N10O2S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine
• SMILES: CC(C)n1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2-c2cnn(C3CC3)c2)cn1
• InChI: InChI=1S/C29H28N10O2S/c1-19(2)37-16-20(12-32-37)3-4-21-13-31-28(11-26(21)22-14-33-38(17-22)24-5-6-24)35-27-9-10-30-29(36-27)23-15-34-39(18-23)42(40,41)25-7-8-25/h9-19,24-25H,5-8H2,1-2H3,(H,30,31,35,36)
• InChIKey: PCUOOSFQPUEDSH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 138.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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 N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?

The IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine (CID 167426619) is N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?

The canonical SMILES for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine is CC(C)n1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2-c2cnn(C3CC3)c2)cn1.

What is the InChIKey of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?

The InChIKey is PCUOOSFQPUEDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O2S/c1-19(2)37-16-20(12-32-37)3-4-21-13-31-28(11-26(21)22-14-33-38(17-22)24-5-6-24)35-27-9-10-30-29(36-27)23-15-34-39(18-23)42(40,41)25-7-8-25/h9-19,24-25H,5-8H2,1-2H3,(H,30,31,35,36).

What are the key properties of N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine?

N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 580.68 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyclopropylpyrazol-4-yl)-5-[2-(1-propan-2-ylpyrazol-4-yl)ethynyl]-2-pyridinyl]-2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 167426619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).