(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

C25H25F2N5O3 — CID 167664190

IUPAC(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
SMILESCc1nc(N)c2c(F)cn([C@@H]3O[C@@H]4[C@H](Cc5ccc6cc(F)c(C)nc6c5)CC[C@]4(O)[C@H]3O)c2n1
InChIInChI=1S/C25H25F2N5O3/c1-11-16(26)9-14-4-3-13(8-18(14)29-11)7-15-5-6-25(34)20(33)24(35-21(15)25)32-10-17(27)19-22(28)30-12(2)31-23(19)32/h3-4,8-10,15,20-21,24,33-34H,5-7H2,1-2H3,(H2,28,30,31)/t15-,20-,21+,24+,25-/m0/s1
InChIKeySJVIRPVCYZVLDX-GEBDAQRASA-N
MW481.50 g/mol
LogP3.10
Rot. Bonds3

About (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

(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 (PubChem CID 167664190) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167664190
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name(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
SMILESCc1nc(N)c2c(F)cn([C@@H]3O[C@@H]4[C@H](Cc5ccc6cc(F)c(C)nc6c5)CC[C@]4(O)[C@H]3O)c2n1
InChIInChI=1S/C25H25F2N5O3/c1-11-16(26)9-14-4-3-13(8-18(14)29-11)7-15-5-6-25(34)20(33)24(35-21(15)25)32-10-17(27)19-22(28)30-12(2)31-23(19)32/h3-4,8-10,15,20-21,24,33-34H,5-7H2,1-2H3,(H2,28,30,31)/t15-,20-,21+,24+,25-/m0/s1
InChIKeySJVIRPVCYZVLDX-GEBDAQRASA-N
XLogP3.10
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N)c2c(F)cn([C@@H]3O[C@@H]4[C@H](Cc5ccc6cc(F)c(C)nc6c5)CC[C@]4(O)[C@H]3O)c2n1.
What is the InChIKey of (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?
The InChIKey is SJVIRPVCYZVLDX-GEBDAQRASA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-11-16(26)9-14-4-3-13(8-18(14)29-11)7-15-5-6-25(34)20(33)24(35-21(15)25)32-10-17(27)19-22(28)30-12(2)31-23(19)32/h3-4,8-10,15,20-21,24,33-34H,5-7H2,1-2H3,(H2,28,30,31)/t15-,20-,21+,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.50 g/mol, XLogP of 3.10, 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)-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 is sourced from PubChem (CID 167664190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).