3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine

C26H30FN9S — CID 69269585

About 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69269585) has the molecular formula C26H30FN9S and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69269585
• Molecular Formula: C26H30FN9S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1nnc(-n2nc(Nc3ccc(N4CCN([C@H]5C[C@@H]6CC[C@H]5C6)CC4)c(F)c3)nc2N)c2sccc12
• InChI: InChI=1S/C26H30FN9S/c1-15-19-6-11-37-23(19)24(32-31-15)36-25(28)30-26(33-36)29-18-4-5-21(20(27)14-18)34-7-9-35(10-8-34)22-13-16-2-3-17(22)12-16/h4-6,11,14,16-17,22H,2-3,7-10,12-13H2,1H3,(H3,28,29,30,33)/t16-,17+,22+/m1/s1
• InChIKey: PBUJUMUCYGGLBA-JLHGSKIFSA-N
• XLogP: 4.36
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.36
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-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine (CID 69269585) is 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine is Cc1nnc(-n2nc(Nc3ccc(N4CCN([C@H]5C[C@@H]6CC[C@H]5C6)CC4)c(F)c3)nc2N)c2sccc12.

What is the InChIKey of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is PBUJUMUCYGGLBA-JLHGSKIFSA-N. The full InChI is InChI=1S/C26H30FN9S/c1-15-19-6-11-37-23(19)24(32-31-15)36-25(28)30-26(33-36)29-18-4-5-21(20(27)14-18)34-7-9-35(10-8-34)22-13-16-2-3-17(22)12-16/h4-6,11,14,16-17,22H,2-3,7-10,12-13H2,1H3,(H3,28,29,30,33)/t16-,17+,22+/m1/s1.

What are the key properties of 3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 519.65 g/mol, XLogP of 4.36, 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-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-3-fluorophenyl]-1-(4-methylthieno[2,3-d]pyridazin-7-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69269585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).