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

C25H28FN9S — CID 69269337

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 69269337) has the molecular formula C25H28FN9S and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 69269337
• Molecular Formula: C25H28FN9S
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.22
• IUPAC Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)c(F)c2)nn1-c1ncnc2ccsc12
• InChI: InChI=1S/C25H28FN9S/c26-18-13-17(30-25-31-24(27)35(32-25)23-22-19(5-10-36-22)28-14-29-23)3-4-20(18)33-6-8-34(9-7-33)21-12-15-1-2-16(21)11-15/h3-5,10,13-16,21H,1-2,6-9,11-12H2,(H3,27,30,31,32)
• InChIKey: GYCFWAHFOLYNHC-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.05
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]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 69269337) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)c(F)c2)nn1-c1ncnc2ccsc12.

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

The InChIKey is GYCFWAHFOLYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9S/c26-18-13-17(30-25-31-24(27)35(32-25)23-22-19(5-10-36-22)28-14-29-23)3-4-20(18)33-6-8-34(9-7-33)21-12-15-1-2-16(21)11-15/h3-5,10,13-16,21H,1-2,6-9,11-12H2,(H3,27,30,31,32).

What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-thieno[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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 505.63 g/mol, XLogP of 4.05, 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]-3-fluorophenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69269337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).