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

C31H23FN6O — CID 66731577

IUPAC4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIInChI=1S/C31H23FN6O/c1-33-31-35-18-16-28(38-31)26-7-4-17-34-30(26)39-23-14-12-22(13-15-23)37-29-25-6-3-2-5-24(25)27(19-36-29)20-8-10-21(32)11-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38)
InChIKeyAXFYCQNOKPEPCA-UHFFFAOYSA-N
MW514.56 g/mol
LogP7.47
Rot. Bonds7

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

4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine (PubChem CID 66731577) has the molecular formula C31H23FN6O and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
PubChem CID66731577
Molecular FormulaC31H23FN6O
Molecular Weight514.56 g/mol
Exact Mass514.19
IUPAC Name4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIInChI=1S/C31H23FN6O/c1-33-31-35-18-16-28(38-31)26-7-4-17-34-30(26)39-23-14-12-22(13-15-23)37-29-25-6-3-2-5-24(25)27(19-36-29)20-8-10-21(32)11-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38)
InChIKeyAXFYCQNOKPEPCA-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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Related Compounds

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CID 10384316
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CID 10406636
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CID 25113168
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CID 58279815
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CID 3234673
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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine (CID 66731577) is 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3ncc(-c4ccc(F)cc4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
The InChIKey is AXFYCQNOKPEPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O/c1-33-31-35-18-16-28(38-31)26-7-4-17-34-30(26)39-23-14-12-22(13-15-23)37-29-25-6-3-2-5-24(25)27(19-36-29)20-8-10-21(32)11-9-20/h2-19H,1H3,(H,36,37)(H,33,35,38).
What are the key properties of 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine?
4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-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 4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine is sourced from PubChem (CID 66731577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).