(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

C24H24F2N6O2 — CID 156510938

IUPAC(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESNc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3cc(F)c5c(N)ncnc53)[C@@H]4O)ccc2cc1F
InChIInChI=1S/C24H24F2N6O2/c25-15-7-13-2-1-11(6-17(13)31-21(15)27)5-12-3-4-24(34)14(12)8-18(20(24)33)32-9-16(26)19-22(28)29-10-30-23(19)32/h1-2,6-7,9-10,12,14,18,20,33-34H,3-5,8H2,(H2,27,31)(H2,28,29,30)/t12-,14+,18+,20-,24+/m0/s1
InChIKeyZAJACGXZJMZOJG-IHTMZYJLSA-N
MW466.49 g/mol
LogP2.73
Rot. Bonds3

About (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (PubChem CID 156510938) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

Molecular Properties

Compound Name(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
PubChem CID156510938
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESNc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3cc(F)c5c(N)ncnc53)[C@@H]4O)ccc2cc1F
InChIInChI=1S/C24H24F2N6O2/c25-15-7-13-2-1-11(6-17(13)31-21(15)27)5-12-3-4-24(34)14(12)8-18(20(24)33)32-9-16(26)19-22(28)29-10-30-23(19)32/h1-2,6-7,9-10,12,14,18,20,33-34H,3-5,8H2,(H2,27,31)(H2,28,29,30)/t12-,14+,18+,20-,24+/m0/s1
InChIKeyZAJACGXZJMZOJG-IHTMZYJLSA-N
XLogP2.73
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The IUPAC name of (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (CID 156510938) is (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.
What is the SMILES notation for (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The canonical SMILES for (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3C[C@@H](n3cc(F)c5c(N)ncnc53)[C@@H]4O)ccc2cc1F.
What is the InChIKey of (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The InChIKey is ZAJACGXZJMZOJG-IHTMZYJLSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c25-15-7-13-2-1-11(6-17(13)31-21(15)27)5-12-3-4-24(34)14(12)8-18(20(24)33)32-9-16(26)19-22(28)29-10-30-23(19)32/h1-2,6-7,9-10,12,14,18,20,33-34H,3-5,8H2,(H2,27,31)(H2,28,29,30)/t12-,14+,18+,20-,24+/m0/s1.
What are the key properties of (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
(1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol has a molecular weight of 466.49 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,4S,6aR)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is sourced from PubChem (CID 156510938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).