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

C30H34ClN5O3 — CID 164613892

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C30H34ClN5O3/c1-4-26-29(34-30(37)32-17-22-7-10-27(38-3)25(31)16-22)36-19-24(15-20(2)28(36)33-26)23-8-5-21(6-9-23)18-35-11-13-39-14-12-35/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,32,34,37)
InChIKeyXRJCQMOWTNRMPX-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.69
Rot. Bonds8

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164613892) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164613892
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C30H34ClN5O3/c1-4-26-29(34-30(37)32-17-22-7-10-27(38-3)25(31)16-22)36-19-24(15-20(2)28(36)33-26)23-8-5-21(6-9-23)18-35-11-13-39-14-12-35/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,32,34,37)
InChIKeyXRJCQMOWTNRMPX-UHFFFAOYSA-N
XLogP5.69
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (CID 164613892) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)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-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is XRJCQMOWTNRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-4-26-29(34-30(37)32-17-22-7-10-27(38-3)25(31)16-22)36-19-24(15-20(2)28(36)33-26)23-8-5-21(6-9-23)18-35-11-13-39-14-12-35/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3,(H2,32,34,37).
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 548.09 g/mol, XLogP of 5.69, 8 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-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164613892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).