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

C37H36N8O — CID 67160585

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

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-phenylcyclopropyl)urea (PubChem CID 67160585) has the molecular formula C37H36N8O and a molecular weight of 608.75 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-phenylcyclopropyl)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-phenylcyclopropyl)urea
• PubChem CID: 67160585
• Molecular Formula: C37H36N8O
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.30
• IUPAC Name: 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-phenylcyclopropyl)urea
• SMILES: CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)NC5CC5c5ccccc5)c4)nc4ccccn34)n2)c1
• InChI: InChI=1S/C37H36N8O/c1-44(2)21-18-25-10-8-14-28(22-25)39-36-38-19-17-31(41-36)35-34(43-33-16-6-7-20-45(33)35)27-13-9-15-29(23-27)40-37(46)42-32-24-30(32)26-11-4-3-5-12-26/h3-17,19-20,22-23,30,32H,18,21,24H2,1-2H3,(H,38,39,41)(H2,40,42,46)
• InChIKey: BZXBRLCTLCIYRP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	6.98
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-phenylcyclopropyl)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-phenylcyclopropyl)urea (CID 67160585) is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-phenylcyclopropyl)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-phenylcyclopropyl)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-phenylcyclopropyl)urea is CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)NC5CC5c5ccccc5)c4)nc4ccccn34)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-phenylcyclopropyl)urea?

The InChIKey is BZXBRLCTLCIYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O/c1-44(2)21-18-25-10-8-14-28(22-25)39-36-38-19-17-31(41-36)35-34(43-33-16-6-7-20-45(33)35)27-13-9-15-29(23-27)40-37(46)42-32-24-30(32)26-11-4-3-5-12-26/h3-17,19-20,22-23,30,32H,18,21,24H2,1-2H3,(H,38,39,41)(H2,40,42,46).

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-phenylcyclopropyl)urea?

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-phenylcyclopropyl)urea has a molecular weight of 608.75 g/mol, XLogP of 6.98, 10 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-phenylcyclopropyl)urea is sourced from PubChem (CID 67160585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).