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

C22H27N5OS2 — CID 26403096

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

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26403096) 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-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 26403096
• 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-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1nc(CN(C)C(=O)c2sc3ncnc(NCCC4=CCCCC4)c3c2C)cs1
• InChI: InChI=1S/C22H27N5OS2/c1-14-18-20(23-10-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)11-17-12-29-15(2)26-17/h7,12-13H,4-6,8-11H2,1-3H3,(H,23,24,25)
• InChIKey: LZBCTSBODJKIBK-UHFFFAOYSA-N
• XLogP: 5.34
• 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	5.34
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-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 26403096) is 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(CN(C)C(=O)c2sc3ncnc(NCCC4=CCCCC4)c3c2C)cs1.

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

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

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

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 441.63 g/mol, XLogP of 5.34, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26403096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).