1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol

C21H22ClN3O4 — CID 144579804

IUPAC1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
SMILESOCC1CC(Oc2nc3nc(-c4ccc(C5(O)CCC5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C21H22ClN3O4/c22-16-9-17-19(25-20(23-17)29-15-8-14(10-26)28-11-15)24-18(16)12-2-4-13(5-3-12)21(27)6-1-7-21/h2-5,9,14-15,26-27H,1,6-8,10-11H2,(H,23,24,25)
InChIKeyXTFIPEYBASGHNI-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.18
Rot. Bonds5

About 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol

1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol (PubChem CID 144579804) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
PubChem CID144579804
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
SMILESOCC1CC(Oc2nc3nc(-c4ccc(C5(O)CCC5)cc4)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C21H22ClN3O4/c22-16-9-17-19(25-20(23-17)29-15-8-14(10-26)28-11-15)24-18(16)12-2-4-13(5-3-12)21(27)6-1-7-21/h2-5,9,14-15,26-27H,1,6-8,10-11H2,(H,23,24,25)
InChIKeyXTFIPEYBASGHNI-UHFFFAOYSA-N
XLogP3.18
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-(4-bromophenyl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 123567423
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077343
1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
CID 123543892
(2S,4S)-4-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolane-2-carboxamide
CID 144579796
(2R,3S,5R)-5-[[6-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077439
[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 145403854
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077322
(2R,3S,5R)-5-[[6-chloro-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077308
2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
CID 121458823
5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123140376
5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123770443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol (CID 144579804) is 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol is OCC1CC(Oc2nc3nc(-c4ccc(C5(O)CCC5)cc4)c(Cl)cc3[nH]2)CO1.
What is the InChIKey of 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol?
The InChIKey is XTFIPEYBASGHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-16-9-17-19(25-20(23-17)29-15-8-14(10-26)28-11-15)24-18(16)12-2-4-13(5-3-12)21(27)6-1-7-21/h2-5,9,14-15,26-27H,1,6-8,10-11H2,(H,23,24,25).
What are the key properties of 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol?
1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol has a molecular weight of 415.88 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 144579804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).