5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile

C18H18FN7OS2 — CID 118796839

IUPAC5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
SMILESCSc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIInChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
InChIKeyRVOBSBJZKQOYEK-VOJFVSQTSA-N
MW431.52 g/mol
LogP1.70
Rot. Bonds3

About 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile

5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile (PubChem CID 118796839) has the molecular formula C18H18FN7OS2 and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
PubChem CID118796839
Molecular FormulaC18H18FN7OS2
Molecular Weight431.52 g/mol
Exact Mass431.10
IUPAC Name5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
SMILESCSc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIInChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
InChIKeyRVOBSBJZKQOYEK-VOJFVSQTSA-N
XLogP1.70
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile (CID 118796839) is 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile is CSc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F.
What is the InChIKey of 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile?
The InChIKey is RVOBSBJZKQOYEK-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1.
What are the key properties of 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile?
5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile has a molecular weight of 431.52 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methyl-6-methylsulfanylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 118796839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).