6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine

C45H35ClF3N9 — CID 158650909

IUPAC6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Cl)nccc34)ccc2n1.CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H20F3N5.C19H15ClN4/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-19-5-3-4-18(13-19)26(27,28)29;1-11-3-5-15-14(7-8-22-18(15)20)17(11)12-4-6-16-13(9-12)10-23-19(21-2)24-16/h3-14H,1-2H3,(H,31,33)(H,30,32,34);3-10H,1-2H3,(H,21,23,24)
InChIKeyIBNUDYJIWDDMPY-UHFFFAOYSA-N
MW794.29 g/mol
LogP11.81
Rot. Bonds6

About 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine

6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine (PubChem CID 158650909) has the molecular formula C45H35ClF3N9 and a molecular weight of 794.29 g/mol. Its IUPAC name is 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine
PubChem CID158650909
Molecular FormulaC45H35ClF3N9
Molecular Weight794.29 g/mol
Exact Mass793.27
IUPAC Name6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Cl)nccc34)ccc2n1.CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(F)(F)F)c5)nccc34)ccc2n1
InChIInChI=1S/C26H20F3N5.C19H15ClN4/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-19-5-3-4-18(13-19)26(27,28)29;1-11-3-5-15-14(7-8-22-18(15)20)17(11)12-4-6-16-13(9-12)10-23-19(21-2)24-16/h3-14H,1-2H3,(H,31,33)(H,30,32,34);3-10H,1-2H3,(H,21,23,24)
InChIKeyIBNUDYJIWDDMPY-UHFFFAOYSA-N
XLogP11.81
TPSA113.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.29
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine with MolForge

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Related Compounds

Ngd-8243
CID 11247522
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Aminoisoquinoline, 15
CID 24863584
Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
Aminoisoquinoline, 14
CID 44473103
5-Methyl-6-[(pyren-1-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472845
(5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromethylpyridin-2-yl)quinazolin-4-yl]amine
CID 10238224
2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413
2-((cyclohexylamino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030183
2-((methylamino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030332

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The IUPAC name of 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine (CID 158650909) is 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine.
What is the SMILES notation for 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The canonical SMILES for 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Cl)nccc34)ccc2n1.CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(F)(F)F)c5)nccc34)ccc2n1.
What is the InChIKey of 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The InChIKey is IBNUDYJIWDDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5.C19H15ClN4/c1-15-6-8-21-20(23(15)16-7-9-22-17(12-16)14-32-25(30-2)34-22)10-11-31-24(21)33-19-5-3-4-18(13-19)26(27,28)29;1-11-3-5-15-14(7-8-22-18(15)20)17(11)12-4-6-16-13(9-12)10-23-19(21-2)24-16/h3-14H,1-2H3,(H,31,33)(H,30,32,34);3-10H,1-2H3,(H,21,23,24).
What are the key properties of 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine?
6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine has a molecular weight of 794.29 g/mol, XLogP of 11.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-6-methylisoquinolin-5-yl)-N-methylquinazolin-2-amine;N-methyl-6-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]quinazolin-2-amine is sourced from PubChem (CID 158650909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).