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

C33H28N6OS — CID 177136782

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

4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136782) has the molecular formula C33H28N6OS and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177136782
• Molecular Formula: C33H28N6OS
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-c4sc5c(c4-c4ccccc4)COc4cnccc4-5)cc3)CC2)n1
• InChI: InChI=1S/C33H28N6OS/c34-18-30-36-15-11-29(38-30)37-25-12-16-39(17-13-25)20-22-6-8-24(9-7-22)32-31(23-4-2-1-3-5-23)27-21-40-28-19-35-14-10-26(28)33(27)41-32/h1-11,14-15,19,25H,12-13,16-17,20-21H2,(H,36,37,38)
• InChIKey: BMXXBBCBJZTDAU-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136782) is 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-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-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-c4sc5c(c4-c4ccccc4)COc4cnccc4-5)cc3)CC2)n1.

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

The InChIKey is BMXXBBCBJZTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6OS/c34-18-30-36-15-11-29(38-30)37-25-12-16-39(17-13-25)20-22-6-8-24(9-7-22)32-31(23-4-2-1-3-5-23)27-21-40-28-19-35-14-10-26(28)33(27)41-32/h1-11,14-15,19,25H,12-13,16-17,20-21H2,(H,36,37,38).

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

4-[[1-[[4-(5-phenyl-8-oxa-3-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 556.70 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 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-thia-11-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).