3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C26H26FN5O — CID 46072411

About 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 46072411) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• PubChem CID: 46072411
• Molecular Formula: C26H26FN5O
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.21
• IUPAC Name: 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1
• InChI: InChI=1S/C26H26FN5O/c27-21-7-9-22(10-8-21)33-25-23-18-31(17-20-6-4-5-19(15-20)16-28)14-11-24(23)29-26(30-25)32-12-2-1-3-13-32/h4-10,15H,1-3,11-14,17-18H2
• InChIKey: WDCZTOZJBXXIGR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 46072411) is 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

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

The canonical SMILES for 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1.

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

The InChIKey is WDCZTOZJBXXIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-21-7-9-22(10-8-21)33-25-23-18-31(17-20-6-4-5-19(15-20)16-28)14-11-24(23)29-26(30-25)32-12-2-1-3-13-32/h4-10,15H,1-3,11-14,17-18H2.

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

3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 443.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 46072411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).