N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine

C31H23FN6O — CID 66731508

IUPACN-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccccc4)c4ccccc34)cc2F)n1
InChIInChI=1S/C31H23FN6O/c1-33-31-35-17-15-27(38-31)24-12-7-16-34-30(24)39-28-14-13-21(18-26(28)32)37-29-23-11-6-5-10-22(23)25(19-36-29)20-8-3-2-4-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38)
InChIKeyGJKGTMCFBAJJSH-UHFFFAOYSA-N
MW514.56 g/mol
LogP7.47
Rot. Bonds7

About N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine

N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine (PubChem CID 66731508) has the molecular formula C31H23FN6O and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine
PubChem CID66731508
Molecular FormulaC31H23FN6O
Molecular Weight514.56 g/mol
Exact Mass514.19
IUPAC NameN-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccccc4)c4ccccc34)cc2F)n1
InChIInChI=1S/C31H23FN6O/c1-33-31-35-17-15-27(38-31)24-12-7-16-34-30(24)39-28-14-13-21(18-26(28)32)37-29-23-11-6-5-10-22(23)25(19-36-29)20-8-3-2-4-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38)
InChIKeyGJKGTMCFBAJJSH-UHFFFAOYSA-N
XLogP7.47
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine?
The IUPAC name of N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine (CID 66731508) is N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine.
What is the SMILES notation for N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine?
The canonical SMILES for N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccccc4)c4ccccc34)cc2F)n1.
What is the InChIKey of N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine?
The InChIKey is GJKGTMCFBAJJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O/c1-33-31-35-17-15-27(38-31)24-12-7-16-34-30(24)39-28-14-13-21(18-26(28)32)37-29-23-11-6-5-10-22(23)25(19-36-29)20-8-3-2-4-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38).
What are the key properties of N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine?
N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine has a molecular weight of 514.56 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine is sourced from PubChem (CID 66731508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).