3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C28H33ClN8S — CID 87760797

About 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 87760797) has the molecular formula C28H33ClN8S and a molecular weight of 549.15 g/mol. Its IUPAC name is 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 87760797
• Molecular Formula: C28H33ClN8S
• Molecular Weight: 549.15 g/mol
• Exact Mass: 548.22
• IUPAC Name: 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Cc1csc2c(-n3nc(Nc4ccc5c(c4)CCC(N(C)C4CC6CCC4C6)CC5)nc3N)nc(Cl)nc12
• InChI: InChI=1S/C28H33ClN8S/c1-15-14-38-24-23(15)32-26(29)33-25(24)37-27(30)34-28(35-37)31-20-8-5-17-6-9-21(10-7-18(17)13-20)36(2)22-12-16-3-4-19(22)11-16/h5,8,13-14,16,19,21-22H,3-4,6-7,9-12H2,1-2H3,(H3,30,31,34,35)
• InChIKey: BNNQSSKJQPUHNC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.15
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-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 87760797) is 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1csc2c(-n3nc(Nc4ccc5c(c4)CCC(N(C)C4CC6CCC4C6)CC5)nc3N)nc(Cl)nc12.

What is the InChIKey of 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is BNNQSSKJQPUHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8S/c1-15-14-38-24-23(15)32-26(29)33-25(24)37-27(30)34-28(35-37)31-20-8-5-17-6-9-21(10-7-18(17)13-20)36(2)22-12-16-3-4-19(22)11-16/h5,8,13-14,16,19,21-22H,3-4,6-7,9-12H2,1-2H3,(H3,30,31,34,35).

What are the key properties of 3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 549.15 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-[7-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87760797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).