N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

C21H20N6OS — CID 58364702

About N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 58364702) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
• PubChem CID: 58364702
• Molecular Formula: C21H20N6OS
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.14
• IUPAC Name: N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
• SMILES: [C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCCC4)nc23)co1
• InChI: InChI=1S/C21H20N6OS/c1-13-8-20(29-26-13)25-18-10-17(14-6-4-3-5-7-14)24-21-16(11-23-27(18)21)15-9-19(22-2)28-12-15/h8-12,14,25H,3-7H2,1H3
• InChIKey: ADMAKVSWUFMORK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 72.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The IUPAC name of N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (CID 58364702) is N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.

What is the SMILES notation for N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The canonical SMILES for N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is [C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCCC4)nc23)co1.

What is the InChIKey of N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The InChIKey is ADMAKVSWUFMORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-8-20(29-26-13)25-18-10-17(14-6-4-3-5-7-14)24-21-16(11-23-27(18)21)15-9-19(22-2)28-12-15/h8-12,14,25H,3-7H2,1H3.

What are the key properties of N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 404.50 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclohexyl-3-(5-isocyanofuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 58364702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).