(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

C24H25ClN6O3 — CID 146346283

IUPAC(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
SMILESCc1cn([C@@H]2O[C@@H]3[C@H](Cc4ccc5cc(Cl)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C24H25ClN6O3/c1-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)5-4-14(19(24)34-23)6-12-2-3-13-8-15(25)20(26)30-16(13)7-12/h2-3,7-10,14,18-19,23,32-33H,4-6H2,1H3,(H2,26,30)(H2,27,28,29)/t14-,18-,19+,23+,24-/m0/s1
InChIKeyRROUNUYFOLVKJM-MBHBNJSUSA-N
MW480.96 g/mol
LogP2.75
Rot. Bonds3

About (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

(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 (PubChem CID 146346283) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146346283
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name(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
SMILESCc1cn([C@@H]2O[C@@H]3[C@H](Cc4ccc5cc(Cl)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C24H25ClN6O3/c1-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)5-4-14(19(24)34-23)6-12-2-3-13-8-15(25)20(26)30-16(13)7-12/h2-3,7-10,14,18-19,23,32-33H,4-6H2,1H3,(H2,26,30)(H2,27,28,29)/t14-,18-,19+,23+,24-/m0/s1
InChIKeyRROUNUYFOLVKJM-MBHBNJSUSA-N
XLogP2.75
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
CID 167592599
(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
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3,5-difluoroquinolin-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 156510956
(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
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-bromoquinolin-7-yl)methyl]-2-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705398
7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine
CID 166725025

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn([C@@H]2O[C@@H]3[C@H](Cc4ccc5cc(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)methyl]-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 RROUNUYFOLVKJM-MBHBNJSUSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)5-4-14(19(24)34-23)6-12-2-3-13-8-15(25)20(26)30-16(13)7-12/h2-3,7-10,14,18-19,23,32-33H,4-6H2,1H3,(H2,26,30)(H2,27,28,29)/t14-,18-,19+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.96 g/mol, XLogP of 2.75, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146346283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).