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

C23H20N6O2S — CID 58832233

IUPAC3-[5-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(c3ccc(O)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H20N6O2S/c1-28-21(31)18-11-29(20-6-5-17(30)10-26-20)13-23(18,27-22(28)25)19-8-16(12-32-19)15-4-2-3-14(7-15)9-24/h2-8,10,12,18,30H,11,13H2,1H3,(H2,25,27)/t18?,23-/m0/s1
InChIKeyVJFURFZLDAXVPU-IMMUGOHXSA-N
MW444.52 g/mol
LogP2.51
Rot. Bonds3

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

3-[5-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 58832233) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-6-(5-hydroxy-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-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID58832233
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name3-[5-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(c3ccc(O)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H20N6O2S/c1-28-21(31)18-11-29(20-6-5-17(30)10-26-20)13-23(18,27-22(28)25)19-8-16(12-32-19)15-4-2-3-14(7-15)9-24/h2-8,10,12,18,30H,11,13H2,1H3,(H2,25,27)/t18?,23-/m0/s1
InChIKeyVJFURFZLDAXVPU-IMMUGOHXSA-N
XLogP2.51
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-6-(5-hydroxy-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-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 58832233) is 3-[5-[(7aR)-2-amino-6-(5-hydroxy-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-[(7aR)-2-amino-6-(5-hydroxy-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-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C2CN(c3ccc(O)cn3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is VJFURFZLDAXVPU-IMMUGOHXSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-28-21(31)18-11-29(20-6-5-17(30)10-26-20)13-23(18,27-22(28)25)19-8-16(12-32-19)15-4-2-3-14(7-15)9-24/h2-8,10,12,18,30H,11,13H2,1H3,(H2,25,27)/t18?,23-/m0/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-6-(5-hydroxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(7aR)-2-amino-6-(5-hydroxy-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 444.52 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-6-(5-hydroxy-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 58832233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).