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

C22H27ClN6O5 — CID 130391526

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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(NCc3ccnn3CC3CCCCO3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H27ClN6O5/c23-14-7-15-21(28-22(26-15)34-17-11-33-18-16(30)10-32-19(17)18)27-20(14)24-8-12-4-5-25-29(12)9-13-3-1-2-6-31-13/h4-5,7,13,16-19,30H,1-3,6,8-11H2,(H2,24,26,27,28)/t13?,16-,17-,18-,19-/m1/s1
InChIKeyDZISYDFLKDBMJR-UPOZUDDNSA-N
MW490.95 g/mol
LogP1.89
Rot. Bonds7

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 130391526) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID130391526
Molecular FormulaC22H27ClN6O5
Molecular Weight490.95 g/mol
Exact Mass490.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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(NCc3ccnn3CC3CCCCO3)c(Cl)cc2[nH]1
InChIInChI=1S/C22H27ClN6O5/c23-14-7-15-21(28-22(26-15)34-17-11-33-18-16(30)10-32-19(17)18)27-20(14)24-8-12-4-5-25-29(12)9-13-3-1-2-6-31-13/h4-5,7,13,16-19,30H,1-3,6,8-11H2,(H2,24,26,27,28)/t13?,16-,17-,18-,19-/m1/s1
InChIKeyDZISYDFLKDBMJR-UPOZUDDNSA-N
XLogP1.89
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130391526) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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(NCc3ccnn3CC3CCCCO3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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 DZISYDFLKDBMJR-UPOZUDDNSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c23-14-7-15-21(28-22(26-15)34-17-11-33-18-16(30)10-32-19(17)18)27-20(14)24-8-12-4-5-25-29(12)9-13-3-1-2-6-31-13/h4-5,7,13,16-19,30H,1-3,6,8-11H2,(H2,24,26,27,28)/t13?,16-,17-,18-,19-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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 490.95 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2-(oxan-2-ylmethyl)pyrazol-3-yl]methylamino]-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 130391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).