3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C26H30FN9S — CID 69268692

About 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69268692) has the molecular formula C26H30FN9S and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 69268692
• Molecular Formula: C26H30FN9S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(N5CCC(N6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12
• InChI: InChI=1S/C26H30FN9S/c1-15-13-37-23-22(15)29-14-30-24(23)36-25(28)32-26(33-36)31-17-3-5-21(20(27)11-17)34-8-6-18(7-9-34)35-12-16-2-4-19(35)10-16/h3,5,11,13-14,16,18-19H,2,4,6-10,12H2,1H3,(H3,28,31,32,33)
• InChIKey: QKJXLQOVCNDZDC-UHFFFAOYSA-N
• XLogP: 4.50
• 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	4.50
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-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69268692) is 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(N5CCC(N6CC7CCC6C7)CC5)c(F)c4)nc3N)ncnc12.

What is the InChIKey of 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is QKJXLQOVCNDZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9S/c1-15-13-37-23-22(15)29-14-30-24(23)36-25(28)32-26(33-36)31-17-3-5-21(20(27)11-17)34-8-6-18(7-9-34)35-12-16-2-4-19(35)10-16/h3,5,11,13-14,16,18-19H,2,4,6-10,12H2,1H3,(H3,28,31,32,33).

What are the key properties of 3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-(2-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 519.65 g/mol, XLogP of 4.50, 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-azabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-3-fluorophenyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69268692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).