1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea

C31H37ClN6O3 — CID 164625691

About 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164625691) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea
• PubChem CID: 164625691
• Molecular Formula: C31H37ClN6O3
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea
• SMILES: COc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCN(CCO)CC5)cc4)cn23)cc1Cl
• InChI: InChI=1S/C31H37ClN6O3/c1-21-16-26(25-7-4-23(5-8-25)19-37-12-10-36(11-13-37)14-15-39)20-38-29(21)34-22(2)30(38)35-31(40)33-18-24-6-9-28(41-3)27(32)17-24/h4-9,16-17,20,39H,10-15,18-19H2,1-3H3,(H2,33,35,40)
• InChIKey: HNALUQZOZWQUMS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?

The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea (CID 164625691) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea.

What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?

The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea is COc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCN(CCO)CC5)cc4)cn23)cc1Cl.

What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?

The InChIKey is HNALUQZOZWQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-21-16-26(25-7-4-23(5-8-25)19-37-12-10-36(11-13-37)14-15-39)20-38-29(21)34-22(2)30(38)35-31(40)33-18-24-6-9-28(41-3)27(32)17-24/h4-9,16-17,20,39H,10-15,18-19H2,1-3H3,(H2,33,35,40).

What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea?

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 577.13 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2,8-dimethylimidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164625691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).