2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol

C28H35ClN4O3 — CID 138741469

IUPAC2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol
SMILESCC(C)(C(O)O)C1CCC(=COc2nc3nc(-c4ccc(N5CCCCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H35ClN4O3/c1-28(2,26(34)35)20-10-6-18(7-11-20)17-36-27-30-23-16-22(29)24(31-25(23)32-27)19-8-12-21(13-9-19)33-14-4-3-5-15-33/h8-9,12-13,16-17,20,26,34-35H,3-7,10-11,14-15H2,1-2H3,(H,30,31,32)/b18-17-
InChIKeyKUQKQLBDVYMOPT-ZCXUNETKSA-N
MW511.07 g/mol
LogP6.06
Rot. Bonds6

About 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol

2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol (PubChem CID 138741469) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol
PubChem CID138741469
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC Name2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol
SMILESCC(C)(C(O)O)C1CCC(=COc2nc3nc(-c4ccc(N5CCCCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H35ClN4O3/c1-28(2,26(34)35)20-10-6-18(7-11-20)17-36-27-30-23-16-22(29)24(31-25(23)32-27)19-8-12-21(13-9-19)33-14-4-3-5-15-33/h8-9,12-13,16-17,20,26,34-35H,3-7,10-11,14-15H2,1-2H3,(H,30,31,32)/b18-17-
InChIKeyKUQKQLBDVYMOPT-ZCXUNETKSA-N
XLogP6.06
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol with MolForge

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Related Compounds

6-chloro-2-ethoxy-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridine
CID 90160442
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
2-[3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutyl]-2-methylpropanal;methanol
CID 144512156
2-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]propanal
CID 137403343
5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-2-ol
CID 126576211
1-[4-[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]azepan-4-ol
CID 138509040
3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutan-1-amine
CID 90160685
4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 90275350
(3R,3aR,6R,6aR)-6-[[5-[4-(4-aminopiperidin-1-yl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679039
6-chloro-5-phenyl-2-pyrrolidin-1-yl-1H-imidazo[4,5-b]pyridine
CID 176678688
3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-dimethyl-3-pyridin-2-ylpropanoic acid
CID 71493116
(2R,3S,5R)-5-[[6-chloro-5-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077442

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol?
The IUPAC name of 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol (CID 138741469) is 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol?
The canonical SMILES for 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol is CC(C)(C(O)O)C1CCC(=COc2nc3nc(-c4ccc(N5CCCCC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol?
The InChIKey is KUQKQLBDVYMOPT-ZCXUNETKSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-28(2,26(34)35)20-10-6-18(7-11-20)17-36-27-30-23-16-22(29)24(31-25(23)32-27)19-8-12-21(13-9-19)33-14-4-3-5-15-33/h8-9,12-13,16-17,20,26,34-35H,3-7,10-11,14-15H2,1-2H3,(H,30,31,32)/b18-17-.
What are the key properties of 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol?
2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol has a molecular weight of 511.07 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(4-piperidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxymethylidene]cyclohexyl]-2-methylpropane-1,1-diol is sourced from PubChem (CID 138741469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).