(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C23H23ClN6O4 — CID 146346456

IUPAC(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Cl)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C23H23ClN6O4/c1-10-8-30(21-16(10)20(26)27-9-28-21)22-17(31)23(32)5-4-15(18(23)34-22)33-12-3-2-11-6-13(24)19(25)29-14(11)7-12/h2-3,6-9,15,17-18,22,31-32H,4-5H2,1H3,(H2,25,29)(H2,26,27,28)/t15-,17-,18+,22+,23-/m0/s1
InChIKeyXWENZSZFSCRRNQ-HCEATEFRSA-N
MW482.93 g/mol
LogP2.34
Rot. Bonds3

About (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 146346456) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

Compound Name(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
PubChem CID146346456
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Cl)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C23H23ClN6O4/c1-10-8-30(21-16(10)20(26)27-9-28-21)22-17(31)23(32)5-4-15(18(23)34-22)33-12-3-2-11-6-13(24)19(25)29-14(11)7-12/h2-3,6-9,15,17-18,22,31-32H,4-5H2,1H3,(H2,25,29)(H2,26,27,28)/t15-,17-,18+,22+,23-/m0/s1
InChIKeyXWENZSZFSCRRNQ-HCEATEFRSA-N
XLogP2.34
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol with MolForge

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Related Compounds

(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346283
(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid
CID 156503367
(2R,3R,3aS,6S,6aR)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-[2-(ethylamino)quinolin-7-yl]oxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 167698803
(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
(2R,3R,3aS,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-6-[[3-bromo-2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346269
(1S,2R,3aR,4S,6aR)-4-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705268
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346261
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346277
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
(2R,3R,3aS,6S,6aR)-2-(4-amino-5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-6-[(3-fluoro-2-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 167664190
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-(4-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346367
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 156510947

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The IUPAC name of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 146346456) is (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.
What is the SMILES notation for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The canonical SMILES for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is Cc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Cl)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The InChIKey is XWENZSZFSCRRNQ-HCEATEFRSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-10-8-30(21-16(10)20(26)27-9-28-21)22-17(31)23(32)5-4-15(18(23)34-22)33-12-3-2-11-6-13(24)19(25)29-14(11)7-12/h2-3,6-9,15,17-18,22,31-32H,4-5H2,1H3,(H2,25,29)(H2,26,27,28)/t15-,17-,18+,22+,23-/m0/s1.
What are the key properties of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
(2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 482.93 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-chloroquinolin-7-yl)oxy-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 146346456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).