2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C34H30ClN7O — CID 67162373

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

2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 67162373) has the molecular formula C34H30ClN7O and a molecular weight of 588.12 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 67162373
• Molecular Formula: C34H30ClN7O
• Molecular Weight: 588.12 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
• SMILES: CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4ccccn34)n2)cc1
• InChI: InChI=1S/C34H30ClN7O/c1-41(2)21-18-23-13-15-25(16-14-23)38-34-36-19-17-29(39-34)32-31(40-30-12-5-6-20-42(30)32)24-8-7-9-26(22-24)37-33(43)27-10-3-4-11-28(27)35/h3-17,19-20,22H,18,21H2,1-2H3,(H,37,43)(H,36,38,39)
• InChIKey: AAESMKBEJGBEEC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.12
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 67162373) is 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4ccccn34)n2)cc1.

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

The InChIKey is AAESMKBEJGBEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN7O/c1-41(2)21-18-23-13-15-25(16-14-23)38-34-36-19-17-29(39-34)32-31(40-30-12-5-6-20-42(30)32)24-8-7-9-26(22-24)37-33(43)27-10-3-4-11-28(27)35/h3-17,19-20,22H,18,21H2,1-2H3,(H,37,43)(H,36,38,39).

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

2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 588.12 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 67162373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).