4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C27H27N5OS — CID 26358645

About 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26358645) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 26358645
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)Cc2cccc3ncccc23)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12
• InChI: InChI=1S/C27H27N5OS/c1-16-23-25(29-13-20-12-17-8-9-18(20)11-17)30-15-31-26(23)34-24(16)27(33)32(2)14-19-5-3-7-22-21(19)6-4-10-28-22/h3-10,15,17-18,20H,11-14H2,1-2H3,(H,29,30,31)/t17-,18+,20-/m1/s1
• InChIKey: FNXFFGFTCRYSFM-WSTZPKSXSA-N
• XLogP: 5.44
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.44
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-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 26358645) is 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2cccc3ncccc23)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12.

What is the InChIKey of 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is FNXFFGFTCRYSFM-WSTZPKSXSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-16-23-25(29-13-20-12-17-8-9-18(20)11-17)30-15-31-26(23)34-24(16)27(33)32(2)14-19-5-3-7-22-21(19)6-4-10-28-22/h3-10,15,17-18,20H,11-14H2,1-2H3,(H,29,30,31)/t17-,18+,20-/m1/s1.

What are the key properties of 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N,5-dimethyl-N-(quinolin-5-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26358645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).