4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile

C32H27N7O — CID 177136925

About 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile

4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile (PubChem CID 177136925) has the molecular formula C32H27N7O and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile
• PubChem CID: 177136925
• Molecular Formula: C32H27N7O
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.23
• IUPAC Name: 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(C2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)COc4ccncc4-5)cc3)CC2)n1
• InChI: InChI=1S/C32H27N7O/c33-18-29-35-15-10-27(36-29)23-12-16-38(17-13-23)20-22-6-8-24(9-7-22)30-31(25-4-2-1-3-5-25)39-21-40-28-11-14-34-19-26(28)32(39)37-30/h1-11,14-15,19,23H,12-13,16-17,20-21H2
• InChIKey: DIAVSJXABXPDRS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 92.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile (CID 177136925) is 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(C2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)COc4ccncc4-5)cc3)CC2)n1.

What is the InChIKey of 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile?

The InChIKey is DIAVSJXABXPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O/c33-18-29-35-15-10-27(36-29)23-12-16-38(17-13-23)20-22-6-8-24(9-7-22)30-31(25-4-2-1-3-5-25)39-21-40-28-11-14-34-19-26(28)32(39)37-30/h1-11,14-15,19,23H,12-13,16-17,20-21H2.

What are the key properties of 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile?

4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile has a molecular weight of 525.62 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).