1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea

C35H34N8O — CID 67160228

About 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 67160228) has the molecular formula C35H34N8O and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea
• PubChem CID: 67160228
• Molecular Formula: C35H34N8O
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.29
• IUPAC Name: 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1
• InChI: InChI=1S/C35H34N8O/c1-24-10-4-5-15-29(24)40-35(44)38-28-14-9-12-26(23-28)32-33(43-20-7-6-16-31(43)41-32)30-17-19-36-34(39-30)37-27-13-8-11-25(22-27)18-21-42(2)3/h4-17,19-20,22-23H,18,21H2,1-3H3,(H,36,37,39)(H2,38,40,44)
• InChIKey: OJKIIEDYNCNPMR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea (CID 67160228) is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1.

What is the InChIKey of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea?

The InChIKey is OJKIIEDYNCNPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O/c1-24-10-4-5-15-29(24)40-35(44)38-28-14-9-12-26(23-28)32-33(43-20-7-6-16-31(43)41-32)30-17-19-36-34(39-30)37-27-13-8-11-25(22-27)18-21-42(2)3/h4-17,19-20,22-23H,18,21H2,1-3H3,(H,36,37,39)(H2,38,40,44).

What are the key properties of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea?

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 582.71 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 67160228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).