8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine

C16H14ClN7O — CID 139408751

IUPAC8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine
SMILESCc1ccc(-c2nc(N)nc3c(Nc4cccc(CCl)n4)cnn23)o1
InChIInChI=1S/C16H14ClN7O/c1-9-5-6-12(25-9)15-23-16(18)22-14-11(8-19-24(14)15)21-13-4-2-3-10(7-17)20-13/h2-6,8H,7H2,1H3,(H2,18,22)(H,20,21)
InChIKeyZJHQVKGGSAGFLM-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.15
Rot. Bonds4

About 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine

8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine (PubChem CID 139408751) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine.

Molecular Properties

Compound Name8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine
PubChem CID139408751
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine
SMILESCc1ccc(-c2nc(N)nc3c(Nc4cccc(CCl)n4)cnn23)o1
InChIInChI=1S/C16H14ClN7O/c1-9-5-6-12(25-9)15-23-16(18)22-14-11(8-19-24(14)15)21-13-4-2-3-10(7-17)20-13/h2-6,8H,7H2,1H3,(H2,18,22)(H,20,21)
InChIKeyZJHQVKGGSAGFLM-UHFFFAOYSA-N
XLogP3.15
TPSA107.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine?
The IUPAC name of 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine (CID 139408751) is 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine.
What is the SMILES notation for 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine?
The canonical SMILES for 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine is Cc1ccc(-c2nc(N)nc3c(Nc4cccc(CCl)n4)cnn23)o1.
What is the InChIKey of 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine?
The InChIKey is ZJHQVKGGSAGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-9-5-6-12(25-9)15-23-16(18)22-14-11(8-19-24(14)15)21-13-4-2-3-10(7-17)20-13/h2-6,8H,7H2,1H3,(H2,18,22)(H,20,21).
What are the key properties of 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine?
8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine has a molecular weight of 355.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[6-(chloromethyl)-2-pyridinyl]-4-(5-methylfuran-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,8-diamine is sourced from PubChem (CID 139408751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).