4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C32H28N8O — CID 177136718

About 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136718) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177136718
• Molecular Formula: C32H28N8O
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5c(n4-c4ccccc4)COc4cnccc4-5)cc3)CC2)n1
• InChI: InChI=1S/C32H28N8O/c33-18-30-35-15-11-29(37-30)36-24-12-16-39(17-13-24)20-22-6-8-23(9-7-22)32-38-31-26-10-14-34-19-28(26)41-21-27(31)40(32)25-4-2-1-3-5-25/h1-11,14-15,19,24H,12-13,16-17,20-21H2,(H,35,36,37)
• InChIKey: MYKPSMHGUPLYLP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 104.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136718) is 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4nc5c(n4-c4ccccc4)COc4cnccc4-5)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is MYKPSMHGUPLYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c33-18-30-35-15-11-29(37-30)36-24-12-16-39(17-13-24)20-22-6-8-23(9-7-22)32-38-31-26-10-14-34-19-28(26)41-21-27(31)40(32)25-4-2-1-3-5-25/h1-11,14-15,19,24H,12-13,16-17,20-21H2,(H,35,36,37).

What are the key properties of 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 540.63 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-(5-phenyl-8-oxa-3,5,11-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).