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

C23H21N5O — CID 135945372

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

3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (PubChem CID 135945372) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• PubChem CID: 135945372
• Molecular Formula: C23H21N5O
• Molecular Weight: 383.46 g/mol
• Exact Mass: 383.17
• IUPAC Name: 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(CN3CCc4nc(C5CC5)[nH]c(=O)c4C3)cn2)c1
• InChI: InChI=1S/C23H21N5O/c24-11-15-2-1-3-18(10-15)20-7-4-16(12-25-20)13-28-9-8-21-19(14-28)23(29)27-22(26-21)17-5-6-17/h1-4,7,10,12,17H,5-6,8-9,13-14H2,(H,26,27,29)
• InChIKey: CNRIOVXNUCMCFL-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile (CID 135945372) is 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile.

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

The canonical SMILES for 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc(CN3CCc4nc(C5CC5)[nH]c(=O)c4C3)cn2)c1.

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

The InChIKey is CNRIOVXNUCMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-11-15-2-1-3-18(10-15)20-7-4-16(12-25-20)13-28-9-8-21-19(14-28)23(29)27-22(26-21)17-5-6-17/h1-4,7,10,12,17H,5-6,8-9,13-14H2,(H,26,27,29).

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

3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 135945372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).