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

C31H36ClN5O3 — CID 164623937

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C31H36ClN5O3/c1-4-27-30(35-31(39)33-16-22-9-12-28(40-3)26(32)15-22)37-18-24(14-20(2)29(37)34-27)23-10-7-21(8-11-23)17-36-13-5-6-25(36)19-38/h7-12,14-15,18,25,38H,4-6,13,16-17,19H2,1-3H3,(H2,33,35,39)/t25-/m0/s1
InChIKeyLONJOWMAPSGSKR-VWLOTQADSA-N
MW562.11 g/mol
LogP5.81
Rot. Bonds9

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

1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164623937) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164623937
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C31H36ClN5O3/c1-4-27-30(35-31(39)33-16-22-9-12-28(40-3)26(32)15-22)37-18-24(14-20(2)29(37)34-27)23-10-7-21(8-11-23)17-36-13-5-6-25(36)19-38/h7-12,14-15,18,25,38H,4-6,13,16-17,19H2,1-3H3,(H2,33,35,39)/t25-/m0/s1
InChIKeyLONJOWMAPSGSKR-VWLOTQADSA-N
XLogP5.81
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea (CID 164623937) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-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-[[(2S)-2-(hydroxymethyl)pyrrolidin-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-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is LONJOWMAPSGSKR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-4-27-30(35-31(39)33-16-22-9-12-28(40-3)26(32)15-22)37-18-24(14-20(2)29(37)34-27)23-10-7-21(8-11-23)17-36-13-5-6-25(36)19-38/h7-12,14-15,18,25,38H,4-6,13,16-17,19H2,1-3H3,(H2,33,35,39)/t25-/m0/s1.
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 562.11 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 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-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164623937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).