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

C32H39ClN6O3 — CID 164628787

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164628787) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
• PubChem CID: 164628787
• Molecular Formula: C32H39ClN6O3
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
• SMILES: CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
• InChI: InChI=1S/C32H39ClN6O3/c1-4-28-31(36-32(41)34-19-24-7-10-29(42-3)27(33)18-24)39-21-26(17-22(2)30(39)35-28)25-8-5-23(6-9-25)20-38-13-11-37(12-14-38)15-16-40/h5-10,17-18,21,40H,4,11-16,19-20H2,1-3H3,(H2,34,36,41)
• InChIKey: QMXYBFGUVQTRCZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	4.97
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-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?

The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (CID 164628787) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea.

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

The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1.

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

The InChIKey is QMXYBFGUVQTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O3/c1-4-28-31(36-32(41)34-19-24-7-10-29(42-3)27(33)18-24)39-21-26(17-22(2)30(39)35-28)25-8-5-23(6-9-25)20-38-13-11-37(12-14-38)15-16-40/h5-10,17-18,21,40H,4,11-16,19-20H2,1-3H3,(H2,34,36,41).

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 591.16 g/mol, XLogP of 4.97, 10 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-[2-ethyl-6-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164628787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).