4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine

C19H15FN6O — CID 10286969

IUPAC4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1
InChIInChI=1S/C19H15FN6O/c20-14-8-12(24-18-9-17(21)25-19(22)26-18)4-5-16(14)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H5,21,22,24,25,26)
InChIKeyUBSJTMIKLCURGP-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.86
Rot. Bonds4

About 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine (PubChem CID 10286969) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine
PubChem CID10286969
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1
InChIInChI=1S/C19H15FN6O/c20-14-8-12(24-18-9-17(21)25-19(22)26-18)4-5-16(14)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H5,21,22,24,25,26)
InChIKeyUBSJTMIKLCURGP-UHFFFAOYSA-N
XLogP3.86
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine (CID 10286969) is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine is Nc1cc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is UBSJTMIKLCURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O/c20-14-8-12(24-18-9-17(21)25-19(22)26-18)4-5-16(14)27-15-3-1-2-11-10-23-7-6-13(11)15/h1-10H,(H5,21,22,24,25,26).
What are the key properties of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine?
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 362.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 10286969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).