5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide

C16H14N8OS — CID 3074561

IUPAC5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
SMILESCSc1nn(-c2ncnc3c2nnc2c(C)cccc23)c(N)c1C(N)=O
InChIInChI=1S/C16H14N8OS/c1-7-4-3-5-8-10(7)21-22-12-11(8)19-6-20-15(12)24-13(17)9(14(18)25)16(23-24)26-2/h3-6H,17H2,1-2H3,(H2,18,25)
InChIKeyHLSPNKVYBWYFMN-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.47
Rot. Bonds3

About 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide

5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide (PubChem CID 3074561) has the molecular formula C16H14N8OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
PubChem CID3074561
Molecular FormulaC16H14N8OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
SMILESCSc1nn(-c2ncnc3c2nnc2c(C)cccc23)c(N)c1C(N)=O
InChIInChI=1S/C16H14N8OS/c1-7-4-3-5-8-10(7)21-22-12-11(8)19-6-20-15(12)24-13(17)9(14(18)25)16(23-24)26-2/h3-6H,17H2,1-2H3,(H2,18,25)
InChIKeyHLSPNKVYBWYFMN-UHFFFAOYSA-N
XLogP1.47
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide (CID 3074561) is 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide is CSc1nn(-c2ncnc3c2nnc2c(C)cccc23)c(N)c1C(N)=O.
What is the InChIKey of 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The InChIKey is HLSPNKVYBWYFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8OS/c1-7-4-3-5-8-10(7)21-22-12-11(8)19-6-20-15(12)24-13(17)9(14(18)25)16(23-24)26-2/h3-6H,17H2,1-2H3,(H2,18,25).
What are the key properties of 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide has a molecular weight of 366.41 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide is sourced from PubChem (CID 3074561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).