6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid

C45H45Cl5F5N7O8 — CID 159356466

IUPAC6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid
SMILESC.COc1cc2nccc(Cl)c2cc1OC1CN(C(=O)OC(C)(C)C)C1.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CNC1.Nc1ccc(Cl)c(Cl)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl2FN4O2.C18H21ClN2O4.C6H4Cl2FN.C2HF3O2.CH4/c1-26-14-5-13-10(4-15(14)27-9-6-22-7-9)18(24-8-23-13)25-12-3-2-11(19)16(20)17(12)21;1-18(2,3)25-17(22)21-9-11(10-21)24-16-7-12-13(19)5-6-20-14(12)8-15(16)23-4;7-3-1-2-4(10)6(9)5(3)8;3-2(4,5)1(6)7;/h2-5,8-9,22H,6-7H2,1H3,(H,23,24,25);5-8,11H,9-10H2,1-4H3;1-2H,10H2;(H,6,7);1H4
InChIKeyCVMNSMLPWDMHTA-UHFFFAOYSA-N
MW1084.15 g/mol
LogP12.06
Rot. Bonds8

About 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid

6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid (PubChem CID 159356466) has the molecular formula C45H45Cl5F5N7O8 and a molecular weight of 1084.15 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid
PubChem CID159356466
Molecular FormulaC45H45Cl5F5N7O8
Molecular Weight1084.15 g/mol
Exact Mass1081.17
IUPAC Name6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid
SMILESC.COc1cc2nccc(Cl)c2cc1OC1CN(C(=O)OC(C)(C)C)C1.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CNC1.Nc1ccc(Cl)c(Cl)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl2FN4O2.C18H21ClN2O4.C6H4Cl2FN.C2HF3O2.CH4/c1-26-14-5-13-10(4-15(14)27-9-6-22-7-9)18(24-8-23-13)25-12-3-2-11(19)16(20)17(12)21;1-18(2,3)25-17(22)21-9-11(10-21)24-16-7-12-13(19)5-6-20-14(12)8-15(16)23-4;7-3-1-2-4(10)6(9)5(3)8;3-2(4,5)1(6)7;/h2-5,8-9,22H,6-7H2,1H3,(H,23,24,25);5-8,11H,9-10H2,1-4H3;1-2H,10H2;(H,6,7);1H4
InChIKeyCVMNSMLPWDMHTA-UHFFFAOYSA-N
XLogP12.06
TPSA192.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.15
LogP ≤ 512.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
CID 155669689
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 155266998
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 67238969
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid (CID 159356466) is 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid is C.COc1cc2nccc(Cl)c2cc1OC1CN(C(=O)OC(C)(C)C)C1.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CNC1.Nc1ccc(Cl)c(Cl)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid?
The InChIKey is CVMNSMLPWDMHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2.C18H21ClN2O4.C6H4Cl2FN.C2HF3O2.CH4/c1-26-14-5-13-10(4-15(14)27-9-6-22-7-9)18(24-8-23-13)25-12-3-2-11(19)16(20)17(12)21;1-18(2,3)25-17(22)21-9-11(10-21)24-16-7-12-13(19)5-6-20-14(12)8-15(16)23-4;7-3-1-2-4(10)6(9)5(3)8;3-2(4,5)1(6)7;/h2-5,8-9,22H,6-7H2,1H3,(H,23,24,25);5-8,11H,9-10H2,1-4H3;1-2H,10H2;(H,6,7);1H4.
What are the key properties of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid?
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1084.15 g/mol, XLogP of 12.06, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159356466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).