(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C13H17FN6O2 — CID 121478414

IUPAC(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C)c1F
InChIInChI=1S/C13H17FN6O2/c1-6-9(14)10(22-3)18-13(16-6)20-4-7-8(5-20)17-12(15)19(2)11(7)21/h7-8H,4-5H2,1-3H3,(H2,15,17)/t7-,8+/m1/s1
InChIKeyUNQZETQCYDGIAO-SFYZADRCSA-N
MW308.32 g/mol
LogP-0.48
Rot. Bonds2

About (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 121478414) has the molecular formula C13H17FN6O2 and a molecular weight of 308.32 g/mol. Its IUPAC name is (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID121478414
Molecular FormulaC13H17FN6O2
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Name(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C)c1F
InChIInChI=1S/C13H17FN6O2/c1-6-9(14)10(22-3)18-13(16-6)20-4-7-8(5-20)17-12(15)19(2)11(7)21/h7-8H,4-5H2,1-3H3,(H2,15,17)/t7-,8+/m1/s1
InChIKeyUNQZETQCYDGIAO-SFYZADRCSA-N
XLogP-0.48
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one 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 (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 121478414) is (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COc1nc(N2C[C@@H]3N=C(N)N(C)C(=O)[C@@H]3C2)nc(C)c1F.
What is the InChIKey of (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is UNQZETQCYDGIAO-SFYZADRCSA-N. The full InChI is InChI=1S/C13H17FN6O2/c1-6-9(14)10(22-3)18-13(16-6)20-4-7-8(5-20)17-12(15)19(2)11(7)21/h7-8H,4-5H2,1-3H3,(H2,15,17)/t7-,8+/m1/s1.
What are the key properties of (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
(4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 308.32 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 121478414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).