4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C28H29N5OS — CID 137452232

About 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 137452232) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 137452232
• Molecular Formula: C28H29N5OS
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.21
• IUPAC Name: 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)Cc2cccc3ncccc23)sc2ncnc(NCC3CC4C=CC3CC4)c12
• InChI: InChI=1S/C28H29N5OS/c1-17-24-26(30-14-21-13-18-8-10-19(21)11-9-18)31-16-32-27(24)35-25(17)28(34)33(2)15-20-5-3-7-23-22(20)6-4-12-29-23/h3-8,10,12,16,18-19,21H,9,11,13-15H2,1-2H3,(H,30,31,32)
• InChIKey: RAARMPOBJCFDJA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 137452232) is 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2cccc3ncccc23)sc2ncnc(NCC3CC4C=CC3CC4)c12.

What is the InChIKey of 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is RAARMPOBJCFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-17-24-26(30-14-21-13-18-8-10-19(21)11-9-18)31-16-32-27(24)35-25(17)28(34)33(2)15-20-5-3-7-23-22(20)6-4-12-29-23/h3-8,10,12,16,18-19,21H,9,11,13-15H2,1-2H3,(H,30,31,32).

What are the key properties of 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bicyclo[2.2.2]oct-5-enylmethylamino)-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137452232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).