1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea

C31H28N8O — CID 142741460

About 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea

1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea (PubChem CID 142741460) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea
• PubChem CID: 142741460
• Molecular Formula: C31H28N8O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C31H28N8O/c1-21-10-12-25(37-30(40)36-24-8-5-7-23(16-24)31(2,3)20-32)15-22(21)11-13-27-18-33-29-28(9-6-14-39(27)29)35-26-17-34-38(4)19-26/h5-10,12,14-19,35H,1-4H3,(H2,36,37,40)
• InChIKey: QONSGAKARIUZEU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 112.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea?

The IUPAC name of 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea (CID 142741460) is 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea?

The canonical SMILES for 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(C)(C)C#N)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

What is the InChIKey of 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea?

The InChIKey is QONSGAKARIUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c1-21-10-12-25(37-30(40)36-24-8-5-7-23(16-24)31(2,3)20-32)15-22(21)11-13-27-18-33-29-28(9-6-14-39(27)29)35-26-17-34-38(4)19-26/h5-10,12,14-19,35H,1-4H3,(H2,36,37,40).

What are the key properties of 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea?

1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea has a molecular weight of 528.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-cyanopropan-2-yl)phenyl]-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 142741460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).