4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine

C17H18FN7 — CID 152757593

IUPAC4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine
SMILESNC1(C2CCC2)N=C(Nc2ccc(F)nc2)NC(c2ccccn2)=N1
InChIInChI=1S/C17H18FN7/c18-14-8-7-12(10-21-14)22-16-23-15(13-6-1-2-9-20-13)24-17(19,25-16)11-4-3-5-11/h1-2,6-11H,3-5,19H2,(H2,22,23,24,25)
InChIKeyJHLGRWWVCPDEJZ-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.85
Rot. Bonds3

About 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine

4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine (PubChem CID 152757593) has the molecular formula C17H18FN7 and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine
PubChem CID152757593
Molecular FormulaC17H18FN7
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine
SMILESNC1(C2CCC2)N=C(Nc2ccc(F)nc2)NC(c2ccccn2)=N1
InChIInChI=1S/C17H18FN7/c18-14-8-7-12(10-21-14)22-16-23-15(13-6-1-2-9-20-13)24-17(19,25-16)11-4-3-5-11/h1-2,6-11H,3-5,19H2,(H2,22,23,24,25)
InChIKeyJHLGRWWVCPDEJZ-UHFFFAOYSA-N
XLogP1.85
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine (CID 152757593) is 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine is NC1(C2CCC2)N=C(Nc2ccc(F)nc2)NC(c2ccccn2)=N1.
What is the InChIKey of 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine?
The InChIKey is JHLGRWWVCPDEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7/c18-14-8-7-12(10-21-14)22-16-23-15(13-6-1-2-9-20-13)24-17(19,25-16)11-4-3-5-11/h1-2,6-11H,3-5,19H2,(H2,22,23,24,25).
What are the key properties of 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine?
4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine has a molecular weight of 339.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-N-(6-fluoro-3-pyridinyl)-6-pyridin-2-yl-1H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 152757593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).