ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

C34H34N8O — CID 177136978

About ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile

ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 177136978) has the molecular formula C34H34N8O and a molecular weight of 570.70 g/mol. Its IUPAC name is ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• PubChem CID: 177136978
• Molecular Formula: C34H34N8O
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.29
• IUPAC Name: ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
• SMILES: CC.N#Cc1nccc(N2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)CCOc4ncccc4-5)cc3)CC2)n1
• InChI: InChI=1S/C32H28N8O.C2H6/c33-21-27-34-14-12-28(36-27)39-17-15-38(16-18-39)22-23-8-10-24(11-9-23)29-30(25-5-2-1-3-6-25)40-19-20-41-32-26(31(40)37-29)7-4-13-35-32;1-2/h1-14H,15-20,22H2;1-2H3
• InChIKey: TWNIYFXAOQPZFX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The IUPAC name of ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile (CID 177136978) is ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is CC.N#Cc1nccc(N2CCN(Cc3ccc(-c4nc5n(c4-c4ccccc4)CCOc4ncccc4-5)cc3)CC2)n1.

What is the InChIKey of ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

The InChIKey is TWNIYFXAOQPZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O.C2H6/c33-21-27-34-14-12-28(36-27)39-17-15-38(16-18-39)22-23-8-10-24(11-9-23)29-30(25-5-2-1-3-6-25)40-19-20-41-32-26(31(40)37-29)7-4-13-35-32;1-2/h1-14H,15-20,22H2;1-2H3.

What are the key properties of ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile?

ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 570.70 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[4-[[4-(5-phenyl-9-oxa-3,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-4-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).