4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine

C25H18FN5O — CID 20819965

IUPAC4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H18FN5O/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22/h1-15H,(H3,27,29,30,31)
InChIKeyUQDSZYBPLAFASZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.95
Rot. Bonds5

About 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine

4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 20819965) has the molecular formula C25H18FN5O and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine
PubChem CID20819965
Molecular FormulaC25H18FN5O
Molecular Weight423.45 g/mol
Exact Mass423.15
IUPAC Name4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C25H18FN5O/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22/h1-15H,(H3,27,29,30,31)
InChIKeyUQDSZYBPLAFASZ-UHFFFAOYSA-N
XLogP5.95
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine (CID 20819965) is 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is UQDSZYBPLAFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22/h1-15H,(H3,27,29,30,31).
What are the key properties of 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine?
4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 423.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 20819965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).