N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C23H25N5OS — CID 133114218

About N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 133114218) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 133114218
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C3)sc2ncnc(NCCc3ccccn3)c12
• InChI: InChI=1S/C23H25N5OS/c1-14-19-21(25-9-7-18-4-2-3-8-24-18)27-13-28-23(19)30-20(14)22(29)26-12-17-11-15-5-6-16(17)10-15/h2-6,8,13,15-17H,7,9-12H2,1H3,(H,26,29)(H,25,27,28)/t15-,16+,17-/m0/s1
• InChIKey: SMHZOBDWZFXATR-BBWFWOEESA-N
• XLogP: 3.99
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 133114218) is N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C3)sc2ncnc(NCCc3ccccn3)c12.

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

The InChIKey is SMHZOBDWZFXATR-BBWFWOEESA-N. The full InChI is InChI=1S/C23H25N5OS/c1-14-19-21(25-9-7-18-4-2-3-8-24-18)27-13-28-23(19)30-20(14)22(29)26-12-17-11-15-5-6-16(17)10-15/h2-6,8,13,15-17H,7,9-12H2,1H3,(H,26,29)(H,25,27,28)/t15-,16+,17-/m0/s1.

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

N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 133114218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).