4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H27N5OS2 — CID 26358385

About 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26358385) has the molecular formula C22H27N5OS2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 26358385
• Molecular Formula: C22H27N5OS2
• Molecular Weight: 441.63 g/mol
• Exact Mass: 441.17
• IUPAC Name: 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)[C@@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12
• InChI: InChI=1S/C22H27N5OS2/c1-14-17-19(23-10-9-16-7-5-4-6-8-16)25-13-26-21(17)30-18(14)22(28)27(3)15(2)20-24-11-12-29-20/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,23,25,26)/t15-/m0/s1
• InChIKey: AQMMZZNRYNZVNM-HNNXBMFYSA-N
• XLogP: 5.59
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 26358385) is 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)[C@@H](C)c2nccs2)sc2ncnc(NCCC3=CCCCC3)c12.

What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AQMMZZNRYNZVNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5OS2/c1-14-17-19(23-10-9-16-7-5-4-6-8-16)25-13-26-21(17)30-18(14)22(28)27(3)15(2)20-24-11-12-29-20/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,23,25,26)/t15-/m0/s1.

What are the key properties of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26358385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).