1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea

C31H37ClN6O — CID 164623380

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN6O/c1-4-28-30(35-31(39)33-19-23-8-12-27(32)13-9-23)38-21-26(18-22(3)29(38)34-28)25-10-6-24(7-11-25)20-37-16-14-36(5-2)15-17-37/h6-13,18,21H,4-5,14-17,19-20H2,1-3H3,(H2,33,35,39)
InChIKeyCKMRCVKYQHSFMQ-UHFFFAOYSA-N
MW545.13 g/mol
LogP5.98
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea

1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164623380) has the molecular formula C31H37ClN6O and a molecular weight of 545.13 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164623380
Molecular FormulaC31H37ClN6O
Molecular Weight545.13 g/mol
Exact Mass544.27
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN6O/c1-4-28-30(35-31(39)33-19-23-8-12-27(32)13-9-23)38-21-26(18-22(3)29(38)34-28)25-10-6-24(7-11-25)20-37-16-14-36(5-2)15-17-37/h6-13,18,21H,4-5,14-17,19-20H2,1-3H3,(H2,33,35,39)
InChIKeyCKMRCVKYQHSFMQ-UHFFFAOYSA-N
XLogP5.98
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (CID 164623380) is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is CKMRCVKYQHSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O/c1-4-28-30(35-31(39)33-19-23-8-12-27(32)13-9-23)38-21-26(18-22(3)29(38)34-28)25-10-6-24(7-11-25)20-37-16-14-36(5-2)15-17-37/h6-13,18,21H,4-5,14-17,19-20H2,1-3H3,(H2,33,35,39).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 545.13 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164623380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).