3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile

C33H34N10S — CID 68969107

About 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile

3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile (PubChem CID 68969107) has the molecular formula C33H34N10S and a molecular weight of 602.77 g/mol. Its IUPAC name is 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile
• PubChem CID: 68969107
• Molecular Formula: C33H34N10S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.27
• IUPAC Name: 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(-c3cccc(C#N)c3)nc12
• InChI: InChI=1S/C33H34N10S/c1-20-19-44-29-28(20)37-30(24-4-2-3-22(16-24)18-34)38-31(29)43-32(35)39-33(40-43)36-25-7-9-26(10-8-25)41-11-13-42(14-12-41)27-17-21-5-6-23(27)15-21/h2-4,7-10,16,19,21,23,27H,5-6,11-15,17H2,1H3,(H3,35,36,39,40)
• InChIKey: LIASXMSUYGOYHO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 124.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	5.76
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-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile (CID 68969107) is 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile is Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(-c3cccc(C#N)c3)nc12.

What is the InChIKey of 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile?

The InChIKey is LIASXMSUYGOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N10S/c1-20-19-44-29-28(20)37-30(24-4-2-3-22(16-24)18-34)38-31(29)43-32(35)39-33(40-43)36-25-7-9-26(10-8-25)41-11-13-42(14-12-41)27-17-21-5-6-23(27)15-21/h2-4,7-10,16,19,21,23,27H,5-6,11-15,17H2,1H3,(H3,35,36,39,40).

What are the key properties of 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile?

3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 602.77 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-amino-3-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]-7-methylthieno[3,2-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 68969107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).