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

C23H20N6OS — CID 71462547

IUPAC3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccccn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H20N6OS/c1-28-21(30)18-12-29(20-7-2-3-8-26-20)14-23(18,27-22(28)25)19-10-17(13-31-19)16-6-4-5-15(9-16)11-24/h2-10,13,18H,12,14H2,1H3,(H2,25,27)/t18-,23-/m0/s1
InChIKeyIDHCKDOPLBRJHJ-MBSDFSHPSA-N
MW428.52 g/mol
LogP2.80
Rot. Bonds3

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

3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 71462547) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID71462547
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H]2CN(c3ccccn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H20N6OS/c1-28-21(30)18-12-29(20-7-2-3-8-26-20)14-23(18,27-22(28)25)19-10-17(13-31-19)16-6-4-5-15(9-16)11-24/h2-10,13,18H,12,14H2,1H3,(H2,25,27)/t18-,23-/m0/s1
InChIKeyIDHCKDOPLBRJHJ-MBSDFSHPSA-N
XLogP2.80
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-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-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 71462547) is 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-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-3-methyl-4-oxo-6-pyridin-2-yl-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-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H]2CN(c3ccccn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is IDHCKDOPLBRJHJ-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-28-21(30)18-12-29(20-7-2-3-8-26-20)14-23(18,27-22(28)25)19-10-17(13-31-19)16-6-4-5-15(9-16)11-24/h2-10,13,18H,12,14H2,1H3,(H2,25,27)/t18-,23-/m0/s1.
What are the key properties of 3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 428.52 g/mol, XLogP of 2.80, 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-3-methyl-4-oxo-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 71462547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).