3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C29H37N9S — CID 69271228

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69271228) has the molecular formula C29H37N9S and a molecular weight of 543.75 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69271228
• Molecular Formula: C29H37N9S
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.29
• IUPAC Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)(C)c1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)c2s1
• InChI: InChI=1S/C29H37N9S/c1-29(2,3)24-16-22-25(39-24)26(32-17-31-22)38-27(30)34-28(35-38)33-20-6-8-21(9-7-20)36-10-12-37(13-11-36)23-15-18-4-5-19(23)14-18/h6-9,16-19,23H,4-5,10-15H2,1-3H3,(H3,30,33,34,35)
• InChIKey: XARIXWKDPPOCSD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69271228) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is CC(C)(C)c1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)c2s1.

What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is XARIXWKDPPOCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9S/c1-29(2,3)24-16-22-25(39-24)26(32-17-31-22)38-27(30)34-28(35-38)33-20-6-8-21(9-7-20)36-10-12-37(13-11-36)23-15-18-4-5-19(23)14-18/h6-9,16-19,23H,4-5,10-15H2,1-3H3,(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-(6-tert-butylthieno[3,2-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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 543.75 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69271228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).