1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

C31H35ClN6O3 — CID 151731425

About 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 151731425) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
• PubChem CID: 151731425
• Molecular Formula: C31H35ClN6O3
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
• SMILES: CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
• InChI: InChI=1S/C31H35ClN6O3/c1-5-26-29(35-31(40)33-18-21-6-11-27(41-4)25(32)17-21)38-19-24(16-20(2)28(38)34-26)22-7-9-23(10-8-22)30(39)37-14-12-36(3)13-15-37/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,33,35,40)
• InChIKey: RKQFQEREVWYPQU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?

The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (CID 151731425) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.

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

The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1.

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

The InChIKey is RKQFQEREVWYPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-5-26-29(35-31(40)33-18-21-6-11-27(41-4)25(32)17-21)38-19-24(16-20(2)28(38)34-26)22-7-9-23(10-8-22)30(39)37-14-12-36(3)13-15-37/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,33,35,40).

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 575.11 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 151731425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).