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

C22H27N5O2S — CID 26337682

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

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26337682) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 26337682
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)[C@H](C)c2ccon2)sc2ncnc(NCCC3=CCCCC3)c12
• InChI: InChI=1S/C22H27N5O2S/c1-14-18-20(23-11-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)15(2)17-10-12-29-26-17/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H,23,24,25)/t15-/m1/s1
• InChIKey: XIURVDNLAKNNBW-OAHLLOKOSA-N
• XLogP: 5.12
• TPSA: 84.15 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	425.56
LogP ≤ 5	5.12
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-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 26337682) is 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-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-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)[C@H](C)c2ccon2)sc2ncnc(NCCC3=CCCCC3)c12.

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

The InChIKey is XIURVDNLAKNNBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-18-20(23-11-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)15(2)17-10-12-29-26-17/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H,23,24,25)/t15-/m1/s1.

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

4-[2-(cyclohexen-1-yl)ethylamino]-N,5-dimethyl-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 5.12, 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-[(1R)-1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26337682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).