4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C16H18IN5S2 — CID 145256377

About 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 145256377) has the molecular formula C16H18IN5S2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 145256377
• Molecular Formula: C16H18IN5S2
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.00
• IUPAC Name: 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NC3CCC(I)CC3)c3sccc3n2)sn1
• InChI: InChI=1S/C16H18IN5S2/c1-9-8-13(24-22-9)20-16-19-12-6-7-23-14(12)15(21-16)18-11-4-2-10(17)3-5-11/h6-8,10-11H,2-5H2,1H3,(H2,18,19,20,21)
• InChIKey: GOYDXASRHMPCFL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 145256377) is 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCC(I)CC3)c3sccc3n2)sn1.

What is the InChIKey of 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is GOYDXASRHMPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5S2/c1-9-8-13(24-22-9)20-16-19-12-6-7-23-14(12)15(21-16)18-11-4-2-10(17)3-5-11/h6-8,10-11H,2-5H2,1H3,(H2,18,19,20,21).

What are the key properties of 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?

4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 471.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 145256377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).