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

C24H22N6O2S — CID 15948373

IUPAC3-[5-[(7aR)-2-amino-6-(5-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCOc1cncc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1
InChIInChI=1S/C24H22N6O2S/c1-29-22(31)20-12-30(18-8-19(32-2)11-27-10-18)14-24(20,28-23(29)26)21-7-17(13-33-21)16-5-3-4-15(6-16)9-25/h3-8,10-11,13,20H,12,14H2,1-2H3,(H2,26,28)/t20?,24-/m0/s1
InChIKeyXVUHBZVKGMULCT-JWIMYKKASA-N
MW458.55 g/mol
LogP2.81
Rot. Bonds4

About 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-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-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 15948373) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-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-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID15948373
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name3-[5-[(7aR)-2-amino-6-(5-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCOc1cncc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1
InChIInChI=1S/C24H22N6O2S/c1-29-22(31)20-12-30(18-8-19(32-2)11-27-10-18)14-24(20,28-23(29)26)21-7-17(13-33-21)16-5-3-4-15(6-16)9-25/h3-8,10-11,13,20H,12,14H2,1-2H3,(H2,26,28)/t20?,24-/m0/s1
InChIKeyXVUHBZVKGMULCT-JWIMYKKASA-N
XLogP2.81
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-pyridinyl)-3-methyl-4-oxo-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-[(7aR)-2-amino-6-(5-methoxy-3-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-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 15948373) is 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-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-methoxy-3-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-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is COc1cncc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1.
What is the InChIKey of 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is XVUHBZVKGMULCT-JWIMYKKASA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-29-22(31)20-12-30(18-8-19(32-2)11-27-10-18)14-24(20,28-23(29)26)21-7-17(13-33-21)16-5-3-4-15(6-16)9-25/h3-8,10-11,13,20H,12,14H2,1-2H3,(H2,26,28)/t20?,24-/m0/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-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-methoxy-3-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 458.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-6-(5-methoxy-3-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 15948373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).