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

C23H19FN6OS — CID 71455427

IUPAC3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
InChIKeyCHTLTXJCMNCJSN-MBSDFSHPSA-N
MW446.51 g/mol
LogP2.94
Rot. Bonds3

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

3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 71455427) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID71455427
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC Name3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
InChIKeyCHTLTXJCMNCJSN-MBSDFSHPSA-N
XLogP2.94
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile 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 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 71455427) is 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H]2CN(c3ccc(F)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is CHTLTXJCMNCJSN-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1.
What are the key properties of 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 71455427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).