4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C24H30N8S — CID 154827127

About 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827127) has the molecular formula C24H30N8S and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 154827127
• Molecular Formula: C24H30N8S
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.23
• IUPAC Name: 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(NC3CC(C4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1
• InChI: InChI=1S/C24H30N8S/c1-15-10-21(33-30-15)28-24-27-20-8-9-32(19-13-25-31(2)14-19)22(20)23(29-24)26-18-11-17(12-18)16-6-4-3-5-7-16/h8-10,13-14,16-18H,3-7,11-12H2,1-2H3,(H2,26,27,28,29)
• InChIKey: YKBZAEQKYMZLEU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827127) is 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CC(C4CCCCC4)C3)c3c(ccn3-c3cnn(C)c3)n2)sn1.

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

The InChIKey is YKBZAEQKYMZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8S/c1-15-10-21(33-30-15)28-24-27-20-8-9-32(19-13-25-31(2)14-19)22(20)23(29-24)26-18-11-17(12-18)16-6-4-3-5-7-16/h8-10,13-14,16-18H,3-7,11-12H2,1-2H3,(H2,26,27,28,29).

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

4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 462.63 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-cyclohexylcyclobutyl)-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).