3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile

C25H20N6O — CID 135945367

About 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile

3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (PubChem CID 135945367) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• PubChem CID: 135945367
• Molecular Formula: C25H20N6O
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.17
• IUPAC Name: 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(CN3CCc4nc(-c5cccnc5)[nH]c(=O)c4C3)cn2)c1
• InChI: InChI=1S/C25H20N6O/c26-12-17-3-1-4-19(11-17)22-7-6-18(13-28-22)15-31-10-8-23-21(16-31)25(32)30-24(29-23)20-5-2-9-27-14-20/h1-7,9,11,13-14H,8,10,15-16H2,(H,29,30,32)
• InChIKey: OORIYXGKLQOFKR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile?

The IUPAC name of 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (CID 135945367) is 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc(CN3CCc4nc(-c5cccnc5)[nH]c(=O)c4C3)cn2)c1.

What is the InChIKey of 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile?

The InChIKey is OORIYXGKLQOFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c26-12-17-3-1-4-19(11-17)22-7-6-18(13-28-22)15-31-10-8-23-21(16-31)25(32)30-24(29-23)20-5-2-9-27-14-20/h1-7,9,11,13-14H,8,10,15-16H2,(H,29,30,32).

What are the key properties of 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile?

3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile has a molecular weight of 420.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-oxo-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 135945367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).