(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

C24H24FN5O3 — CID 146346261

IUPAC(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H24FN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1
InChIKeyKJAMXLPKMJCMAV-BNQFTCSMSA-N
MW449.49 g/mol
LogP2.65
Rot. Bonds3

About (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

(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 (PubChem CID 146346261) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146346261
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(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
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H24FN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1
InChIKeyKJAMXLPKMJCMAV-BNQFTCSMSA-N
XLogP2.65
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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)-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)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-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)-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
(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
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]heptane-2,3-diol
CID 167150438
(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,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is KJAMXLPKMJCMAV-BNQFTCSMSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-12-16-5-7-30(22(16)28-11-27-12)23-19(31)24(32)6-4-15(20(24)33-23)8-13-2-3-14-10-17(25)21(26)29-18(14)9-13/h2-3,5,7,9-11,15,19-20,23,31-32H,4,6,8H2,1H3,(H2,26,29)/t15-,19-,20+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.49 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).