4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

About 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 167054459) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name	4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID	167054459
Molecular Formula	C33H32N8O
Molecular Weight	556.67 g/mol
Exact Mass	556.27
IUPAC Name	4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILES	Cc1cc(NC(=O)c2ccc(C)c(C#CC3=CN(C)C4C(Nc5cnn(C)c5)=CC=CN34)c2)cc(-n2cnc(C)c2)c1
InChI	InChI=1S/C33H32N8O/c1-22-13-27(16-30(14-22)40-18-24(3)34-21-40)37-32(42)26-9-8-23(2)25(15-26)10-11-29-20-38(4)33-31(7-6-12-41(29)33)36-28-17-35-39(5)19-28/h6-9,12-21,33,36H,1-5H3,(H,37,42)
InChIKey	HHURURMQNADCGM-UHFFFAOYSA-N
XLogP	5.07
TPSA	83.25 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 167054459) is 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(C#CC3=CN(C)C4C(Nc5cnn(C)c5)=CC=CN34)c2)cc(-n2cnc(C)c2)c1.

What is the InChIKey of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is HHURURMQNADCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c1-22-13-27(16-30(14-22)40-18-24(3)34-21-40)37-32(42)26-9-8-23(2)25(15-26)10-11-29-20-38(4)33-31(7-6-12-41(29)33)36-28-17-35-39(5)19-28/h6-9,12-21,33,36H,1-5H3,(H,37,42).

What are the key properties of 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 556.67 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 167054459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).