N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

C36H37BrN12OS2 — CID 123896721

About N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine

N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 123896721) has the molecular formula C36H37BrN12OS2 and a molecular weight of 797.81 g/mol. Its IUPAC name is N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
• PubChem CID: 123896721
• Molecular Formula: C36H37BrN12OS2
• Molecular Weight: 797.81 g/mol
• Exact Mass: 796.18
• IUPAC Name: N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine
• SMILES: Cc1cc(Nc2cc(C3CCCCC3)nc3c(Br)cnn23)sn1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1
• InChI: InChI=1S/C20H19N7OS.C16H18BrN5S/c1-12-6-19(29-26-12)25-17-8-16(13-4-3-5-22-9-13)24-20-15(10-23-27(17)20)14-7-18(21-2)28-11-14;1-10-7-15(23-21-10)20-14-8-13(11-5-3-2-4-6-11)19-16-12(17)9-18-22(14)16/h6-8,10-11,13,22,25H,3-5,9H2,1H3;7-9,11,20H,2-6H2,1H3
• InChIKey: HCISSWFJCYSMHE-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 139.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.81
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The IUPAC name of N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine (CID 123896721) is N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine.

What is the SMILES notation for N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The canonical SMILES for N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is Cc1cc(Nc2cc(C3CCCCC3)nc3c(Br)cnn23)sn1.[C-]#[N+]c1cc(-c2cnn3c(Nc4cc(C)ns4)cc(C4CCCNC4)nc23)co1.

What is the InChIKey of N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

The InChIKey is HCISSWFJCYSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS.C16H18BrN5S/c1-12-6-19(29-26-12)25-17-8-16(13-4-3-5-22-9-13)24-20-15(10-23-27(17)20)14-7-18(21-2)28-11-14;1-10-7-15(23-21-10)20-14-8-13(11-5-3-2-4-6-11)19-16-12(17)9-18-22(14)16/h6-8,10-11,13,22,25H,3-5,9H2,1H3;7-9,11,20H,2-6H2,1H3.

What are the key properties of N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine?

N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 797.81 g/mol, XLogP of 9.56, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-1,2-thiazol-5-amine;N-[3-(5-isocyanofuran-3-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 123896721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).