3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C27H31ClN8S — CID 87760848

About 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 87760848) has the molecular formula C27H31ClN8S and a molecular weight of 535.12 g/mol. Its IUPAC name is 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 87760848
• Molecular Formula: C27H31ClN8S
• Molecular Weight: 535.12 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4ccc(C5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(Cl)nc12
• InChI: InChI=1S/C27H31ClN8S/c1-15-14-37-23-22(15)31-25(28)32-24(23)36-26(29)33-27(34-36)30-20-6-4-17(5-7-20)18-8-10-35(11-9-18)21-13-16-2-3-19(21)12-16/h4-7,14,16,18-19,21H,2-3,8-13H2,1H3,(H3,29,30,33,34)
• InChIKey: ZLIQKZRFFYNYJT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.12
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 87760848) is 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc(C5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(Cl)nc12.

What is the InChIKey of 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is ZLIQKZRFFYNYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8S/c1-15-14-37-23-22(15)31-25(28)32-24(23)36-26(29)33-27(34-36)30-20-6-4-17(5-7-20)18-8-10-35(11-9-18)21-13-16-2-3-19(21)12-16/h4-7,14,16,18-19,21H,2-3,8-13H2,1H3,(H3,29,30,33,34).

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

3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 535.12 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]phenyl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87760848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).