6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine

C27H21F3N6O2 — CID 67340322

IUPAC6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1
InChIInChI=1S/C27H21F3N6O2/c1-16-8-9-20-19(10-13-32-24(20)35-17-5-3-6-18(15-17)38-27(28,29)30)23(16)37-25-21(7-4-12-33-25)22-11-14-34-26(31-2)36-22/h3-15H,1-2H3,(H,32,35)(H,31,34,36)
InChIKeyOSILXYDWBVBPOM-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.87
Rot. Bonds7

About 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine

6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (PubChem CID 67340322) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
PubChem CID67340322
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1
InChIInChI=1S/C27H21F3N6O2/c1-16-8-9-20-19(10-13-32-24(20)35-17-5-3-6-18(15-17)38-27(28,29)30)23(16)37-25-21(7-4-12-33-25)22-11-14-34-26(31-2)36-22/h3-15H,1-2H3,(H,32,35)(H,31,34,36)
InChIKeyOSILXYDWBVBPOM-UHFFFAOYSA-N
XLogP6.87
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The IUPAC name of 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (CID 67340322) is 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The canonical SMILES for 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1.
What is the InChIKey of 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The InChIKey is OSILXYDWBVBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-16-8-9-20-19(10-13-32-24(20)35-17-5-3-6-18(15-17)38-27(28,29)30)23(16)37-25-21(7-4-12-33-25)22-11-14-34-26(31-2)36-22/h3-15H,1-2H3,(H,32,35)(H,31,34,36).
What are the key properties of 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine has a molecular weight of 518.50 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 67340322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).