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

C47H37ClF3N11O3 — CID 157059233

IUPAC4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Cl)nccc23)n1.CNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1
InChIInChI=1S/C27H21F3N6O2.C20H16ClN5O/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;1-12-5-6-14-13(7-10-23-18(14)21)17(12)27-19-15(4-3-9-24-19)16-8-11-25-20(22-2)26-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11H,1-2H3,(H,22,25,26)
InChIKeyABCXBUCJXQNCFC-UHFFFAOYSA-N
MW896.33 g/mol
LogP11.75
Rot. Bonds11

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

4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (PubChem CID 157059233) has the molecular formula C47H37ClF3N11O3 and a molecular weight of 896.33 g/mol. Its IUPAC name is 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
PubChem CID157059233
Molecular FormulaC47H37ClF3N11O3
Molecular Weight896.33 g/mol
Exact Mass895.27
IUPAC Name4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Cl)nccc23)n1.CNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1
InChIInChI=1S/C27H21F3N6O2.C20H16ClN5O/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;1-12-5-6-14-13(7-10-23-18(14)21)17(12)27-19-15(4-3-9-24-19)16-8-11-25-20(22-2)26-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11H,1-2H3,(H,22,25,26)
InChIKeyABCXBUCJXQNCFC-UHFFFAOYSA-N
XLogP11.75
TPSA166.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.33
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]butoxy]quinazolin-4-amine
CID 177374878
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propoxy]quinazolin-4-amine
CID 177374891
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]pentoxy]quinazolin-4-amine
CID 177374892
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]hexoxy]quinazolin-4-amine
CID 177374893
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[8-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]octoxy]quinazolin-4-amine
CID 177374894
N-[(1S)-5-[3-chloro-2-[3-methoxy-4-(methylaminomethyl)phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-methoxy-5-(methylaminomethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 170696784
N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
CID 24863160
7-methyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 24863318
N-[2-[2,5-dimethyl-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222965
N-[3-fluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylisoquinolin-1-amine
CID 66731508
4-(4-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
CID 66731577
4-(2-fluorophenyl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
CID 66731599

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The IUPAC name of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (CID 157059233) is 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;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 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Cl)nccc23)n1.CNc1nccc(-c2cccnc2Oc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)n1.
What is the InChIKey of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The InChIKey is ABCXBUCJXQNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2.C20H16ClN5O/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;1-12-5-6-14-13(7-10-23-18(14)21)17(12)27-19-15(4-3-9-24-19)16-8-11-25-20(22-2)26-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11H,1-2H3,(H,22,25,26).
What are the key properties of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-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 896.33 g/mol, XLogP of 11.75, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 157059233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).