(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H28ClN7O5S — CID 118863936

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=Nc1cnc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C27H28ClN7O5S/c1-41(37,35-8-2-3-9-35)34-17-11-29-25(30-12-17)16-6-4-15(5-7-16)22-18(28)10-19-26(32-22)33-27(31-19)40-21-14-39-23-20(36)13-38-24(21)23/h4-7,10-12,20-21,23-24,36H,2-3,8-9,13-14H2,1H3,(H,31,32,33)/t20-,21-,23-,24-,41?/m1/s1
InChIKeyRJIODIWRCMTVOV-FRCFIJLFSA-N
MW598.09 g/mol
LogP3.38
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118863936) has the molecular formula C27H28ClN7O5S and a molecular weight of 598.09 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118863936
Molecular FormulaC27H28ClN7O5S
Molecular Weight598.09 g/mol
Exact Mass597.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=Nc1cnc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C27H28ClN7O5S/c1-41(37,35-8-2-3-9-35)34-17-11-29-25(30-12-17)16-6-4-15(5-7-16)22-18(28)10-19-26(32-22)33-27(31-19)40-21-14-39-23-20(36)13-38-24(21)23/h4-7,10-12,20-21,23-24,36H,2-3,8-9,13-14H2,1H3,(H,31,32,33)/t20-,21-,23-,24-,41?/m1/s1
InChIKeyRJIODIWRCMTVOV-FRCFIJLFSA-N
XLogP3.38
TPSA147.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.09
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118863936) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(=O)(=Nc1cnc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)nc1)N1CCCC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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 RJIODIWRCMTVOV-FRCFIJLFSA-N. The full InChI is InChI=1S/C27H28ClN7O5S/c1-41(37,35-8-2-3-9-35)34-17-11-29-25(30-12-17)16-6-4-15(5-7-16)22-18(28)10-19-26(32-22)33-27(31-19)40-21-14-39-23-20(36)13-38-24(21)23/h4-7,10-12,20-21,23-24,36H,2-3,8-9,13-14H2,1H3,(H,31,32,33)/t20-,21-,23-,24-,41?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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 598.09 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 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-[4-[5-[(methyl-oxo-pyrrolidin-1-yl-λ6-sulfanylidene)amino]pyrimidin-2-yl]phenyl]-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 118863936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).