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

C24H22N6O2S — CID 66557874

About 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-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-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 66557874) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 66557874
• Molecular Formula: C24H22N6O2S
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.15
• IUPAC Name: 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• SMILES: COc1cccc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1
• InChI: InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
• InChIKey: DHDYCYIAHXOSEU-UUOWRZLLSA-N
• XLogP: 2.81
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-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-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 66557874) is 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-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-(6-methoxy-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-(6-methoxy-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is COc1cccc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1.

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

The InChIKey is DHDYCYIAHXOSEU-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1.

What are the key properties of 3-[5-[(4aR,7aR)-2-amino-6-(6-methoxy-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-(6-methoxy-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 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-[(4aR,7aR)-2-amino-6-(6-methoxy-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 66557874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).