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

C24H22N6OS — CID 15948605

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

3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 15948605) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 15948605
• Molecular Formula: C24H22N6OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.16
• IUPAC Name: 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• SMILES: Cc1ccnc(N2CC3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)c1
• InChI: InChI=1S/C24H22N6OS/c1-15-6-7-27-21(8-15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-5-3-4-16(9-17)11-25/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28)/t19?,24-/m0/s1
• InChIKey: JARZOXZOUQZKRS-WIIYFNMSSA-N
• XLogP: 3.11
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-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-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 15948605) is 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-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-3-methyl-6-(4-methyl-2-pyridinyl)-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-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is Cc1ccnc(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-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?

The InChIKey is JARZOXZOUQZKRS-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-15-6-7-27-21(8-15)30-12-19-22(31)29(2)23(26)28-24(19,14-30)20-10-18(13-32-20)17-5-3-4-16(9-17)11-25/h3-10,13,19H,12,14H2,1-2H3,(H2,26,28)/t19?,24-/m0/s1.

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

3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 442.55 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 15948605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).