3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C29H31N9S2 — CID 69271707

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69271707) has the molecular formula C29H31N9S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69271707
• Molecular Formula: C29H31N9S2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2scc(-c3cccs3)c12
• InChI: InChI=1S/C29H31N9S2/c30-28-34-29(35-38(28)26-25-22(24-2-1-13-39-24)16-40-27(25)32-17-31-26)33-20-5-7-21(8-6-20)36-9-11-37(12-10-36)23-15-18-3-4-19(23)14-18/h1-2,5-8,13,16-19,23H,3-4,9-12,14-15H2,(H3,30,33,34,35)
• InChIKey: MSGQONAFJQAXFO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69271707) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2scc(-c3cccs3)c12.

What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is MSGQONAFJQAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9S2/c30-28-34-29(35-38(28)26-25-22(24-2-1-13-39-24)16-40-27(25)32-17-31-26)33-20-5-7-21(8-6-20)36-9-11-37(12-10-36)23-15-18-3-4-19(23)14-18/h1-2,5-8,13,16-19,23H,3-4,9-12,14-15H2,(H3,30,33,34,35).

What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 569.76 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69271707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).