(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C22H25ClN4O4 — CID 130391425

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCCCCc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O4/c23-14-10-15-21(26-20(14)24-9-5-4-8-13-6-2-1-3-7-13)27-22(25-15)31-17-12-30-18-16(28)11-29-19(17)18/h1-3,6-7,10,16-19,28H,4-5,8-9,11-12H2,(H2,24,25,26,27)/t16-,17-,18-,19-/m1/s1
InChIKeyGKVWTUNRSNGJRE-NCXUSEDFSA-N
MW444.92 g/mol
LogP2.95
Rot. Bonds8

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 130391425) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID130391425
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCCCCc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O4/c23-14-10-15-21(26-20(14)24-9-5-4-8-13-6-2-1-3-7-13)27-22(25-15)31-17-12-30-18-16(28)11-29-19(17)18/h1-3,6-7,10,16-19,28H,4-5,8-9,11-12H2,(H2,24,25,26,27)/t16-,17-,18-,19-/m1/s1
InChIKeyGKVWTUNRSNGJRE-NCXUSEDFSA-N
XLogP2.95
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[(5-benzyl-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 159710766
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(1-phenylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391612
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(2,6-difluoro-3-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391290
N-[2-[[(3R,3aR,6R,6aR)-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]-3-methoxybenzamide
CID 130391439
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;acetylene;ethanol
CID 144579716
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158227667
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118640080
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641
6-[[6-chloro-5-(3-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123710273
(3R,6R,6aR)-6-[[6-chloro-5-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737407
2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid
CID 145072500
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130391425) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(NCCCCc3ccccc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is GKVWTUNRSNGJRE-NCXUSEDFSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c23-14-10-15-21(26-20(14)24-9-5-4-8-13-6-2-1-3-7-13)27-22(25-15)31-17-12-30-18-16(28)11-29-19(17)18/h1-3,6-7,10,16-19,28H,4-5,8-9,11-12H2,(H2,24,25,26,27)/t16-,17-,18-,19-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 444.92 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 130391425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).