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

C47H39ClF3N11O3 — CID 161151808

IUPAC4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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(Nc4cccc(OC(F)(F)F)c4)nccc23)n1.Cc1ccc2c(Cl)nccc2c1Oc1ncccc1C1=NC(N)N(C)C=C1
InChIInChI=1S/C27H21F3N6O2.C20H18ClN5O/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)16-8-11-26(2)20(22)25-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11,20H,22H2,1-2H3
InChIKeyUOTXEKOPIWANEK-UHFFFAOYSA-N
MW898.35 g/mol
LogP10.75
Rot. Bonds10

About 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (PubChem CID 161151808) has the molecular formula C47H39ClF3N11O3 and a molecular weight of 898.35 g/mol. Its IUPAC name is 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
PubChem CID161151808
Molecular FormulaC47H39ClF3N11O3
Molecular Weight898.35 g/mol
Exact Mass897.29
IUPAC Name4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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(Nc4cccc(OC(F)(F)F)c4)nccc23)n1.Cc1ccc2c(Cl)nccc2c1Oc1ncccc1C1=NC(N)N(C)C=C1
InChIInChI=1S/C27H21F3N6O2.C20H18ClN5O/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)16-8-11-26(2)20(22)25-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11,20H,22H2,1-2H3
InChIKeyUOTXEKOPIWANEK-UHFFFAOYSA-N
XLogP10.75
TPSA170.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.35
LogP ≤ 510.75
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]-1-methyl-2H-pyrimidin-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-[(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
US20240383915, Example 97
CID 172512912
US20240383915, Example 95a
CID 172512954
US20240383915, Example 96
CID 172513039
US20240383915, Example 95b
CID 172513089
US20240383915, Example 126
CID 172513104
N-methyl-6-[6-methyl-1-[3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
CID 24863160
N-[2-[2,5-dimethyl-4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222965
N-methyl-6-(6-methyl-1-(3-(trifluoromethyl)phenoxy)isoquinolin-5-yl)quinazolin-2-amine
CID 67339102
6-methyl-5-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethoxy)phenyl)isoquinolin-1-amine
CID 67340322
6-methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1(3-(trifluoromethoxy)phenyl)isoquinoline-1,5-diamine
CID 67341470
6-methyl-5-N-(3-pyrimidin-4-ylpyridin-2-yl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
CID 67436522

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (CID 161151808) is 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-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(Nc4cccc(OC(F)(F)F)c4)nccc23)n1.Cc1ccc2c(Cl)nccc2c1Oc1ncccc1C1=NC(N)N(C)C=C1.
What is the InChIKey of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-2-amine;6-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The InChIKey is UOTXEKOPIWANEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2.C20H18ClN5O/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)16-8-11-26(2)20(22)25-16/h3-15H,1-2H3,(H,32,35)(H,31,34,36);3-11,20H,22H2,1-2H3.
What are the key properties of 4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxy-3-pyridinyl]-1-methyl-2H-pyrimidin-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]-1-methyl-2H-pyrimidin-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 898.35 g/mol, XLogP of 10.75, 10 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]-1-methyl-2H-pyrimidin-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 161151808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).