3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

C20H21N7 — CID 57388988

About 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 57388988) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 57388988
• Molecular Formula: C20H21N7
• Molecular Weight: 359.44 g/mol
• Exact Mass: 359.19
• IUPAC Name: 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: CC(C)n1ccnc1N1CCc2nc(Nc3cccc(C#N)c3)ncc2C1
• InChI: InChI=1S/C20H21N7/c1-14(2)27-9-7-22-20(27)26-8-6-18-16(13-26)12-23-19(25-18)24-17-5-3-4-15(10-17)11-21/h3-5,7,9-10,12,14H,6,8,13H2,1-2H3,(H,23,24,25)
• InChIKey: NDXCTAQIEAXLIG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.44
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 57388988) is 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is CC(C)n1ccnc1N1CCc2nc(Nc3cccc(C#N)c3)ncc2C1.

What is the InChIKey of 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is NDXCTAQIEAXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-14(2)27-9-7-22-20(27)26-8-6-18-16(13-26)12-23-19(25-18)24-17-5-3-4-15(10-17)11-21/h3-5,7,9-10,12,14H,6,8,13H2,1-2H3,(H,23,24,25).

What are the key properties of 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?

3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 359.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 57388988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).