6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C189H162N60O14S2 — CID 158522648

IUPAC6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)CC1.C=CC(=O)N1CCC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)C1.Cc1cc(Nc2ncnc3ccc(-c4c(N)noc4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4ccc(N)nn4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(N5CCS(=O)(=O)CC5)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(NCCS(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC4=NCC(C)(C)N4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C30H26N8O3S.C29H26N8O3S.2C28H24N8O2.C26H25N9O.C24H18N10O.C24H19N9O2/c1-20-13-23(6-8-27(20)41-29-16-28-36-34-19-38(28)18-33-29)35-30-25-15-22(5-7-26(25)31-17-32-30)21-3-2-4-24(14-21)37-9-11-42(39,40)12-10-37;1-19-12-23(7-9-26(19)40-28-15-27-36-34-18-37(27)17-33-28)35-29-24-14-21(6-8-25(24)31-16-32-29)20-4-3-5-22(13-20)30-10-11-41(2,38)39;1-3-27(37)35-10-8-19(9-11-35)20-4-6-23-22(13-20)28(30-15-29-23)33-21-5-7-24(18(2)12-21)38-26-14-25-34-32-17-36(25)16-31-26;1-3-27(37)35-10-4-5-20(14-35)19-6-8-23-22(12-19)28(30-15-29-23)33-21-7-9-24(18(2)11-21)38-26-13-25-34-32-17-36(25)16-31-26;1-16-8-18(5-7-21(16)36-24-11-23-34-31-15-35(23)14-30-24)32-25-19-9-17(4-6-20(19)28-13-29-25)10-22-27-12-26(2,3)33-22;1-14-8-16(3-6-20(14)35-23-10-22-33-29-13-34(22)12-28-23)30-24-17-9-15(2-4-19(17)26-11-27-24)18-5-7-21(25)32-31-18;1-13-7-16(4-6-19(13)34-21-9-20-31-29-12-33(20)11-28-21)30-24-17-8-15(3-5-18(17)26-10-27-24)22-14(2)35-32-23(22)25/h2-8,13-19H,9-12H2,1H3,(H,31,32,35);3-9,12-18,30H,10-11H2,1-2H3,(H,31,32,35);3-8,12-17H,1,9-11H2,2H3,(H,29,30,33);3,5-9,11-13,15-17H,1,4,10,14H2,2H3,(H,29,30,33);4-9,11,13-15H,10,12H2,1-3H3,(H,27,33)(H,28,29,32);2-13H,1H3,(H2,25,32)(H,26,27,30);3-12H,1-2H3,(H2,25,32)(H,26,27,30)
InChIKeyHMKBWYZZTOWIOW-UHFFFAOYSA-N
MW3561.91 g/mol
LogP31.92
Rot. Bonds43

About 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 158522648) has the molecular formula C189H162N60O14S2 and a molecular weight of 3561.91 g/mol. Its IUPAC name is 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
PubChem CID158522648
Molecular FormulaC189H162N60O14S2
Molecular Weight3561.91 g/mol
Exact Mass3559.33
IUPAC Name6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)CC1.C=CC(=O)N1CCC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)C1.Cc1cc(Nc2ncnc3ccc(-c4c(N)noc4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4ccc(N)nn4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(N5CCS(=O)(=O)CC5)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(NCCS(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC4=NCC(C)(C)N4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C30H26N8O3S.C29H26N8O3S.2C28H24N8O2.C26H25N9O.C24H18N10O.C24H19N9O2/c1-20-13-23(6-8-27(20)41-29-16-28-36-34-19-38(28)18-33-29)35-30-25-15-22(5-7-26(25)31-17-32-30)21-3-2-4-24(14-21)37-9-11-42(39,40)12-10-37;1-19-12-23(7-9-26(19)40-28-15-27-36-34-18-37(27)17-33-28)35-29-24-14-21(6-8-25(24)31-16-32-29)20-4-3-5-22(13-20)30-10-11-41(2,38)39;1-3-27(37)35-10-8-19(9-11-35)20-4-6-23-22(13-20)28(30-15-29-23)33-21-5-7-24(18(2)12-21)38-26-14-25-34-32-17-36(25)16-31-26;1-3-27(37)35-10-4-5-20(14-35)19-6-8-23-22(12-19)28(30-15-29-23)33-21-7-9-24(18(2)11-21)38-26-13-25-34-32-17-36(25)16-31-26;1-16-8-18(5-7-21(16)36-24-11-23-34-31-15-35(23)14-30-24)32-25-19-9-17(4-6-20(19)28-13-29-25)10-22-27-12-26(2,3)33-22;1-14-8-16(3-6-20(14)35-23-10-22-33-29-13-34(22)12-28-23)30-24-17-9-15(2-4-19(17)26-11-27-24)18-5-7-21(25)32-31-18;1-13-7-16(4-6-19(13)34-21-9-20-31-29-12-33(20)11-28-21)30-24-17-8-15(3-5-18(17)26-10-27-24)22-14(2)35-32-23(22)25/h2-8,13-19H,9-12H2,1H3,(H,31,32,35);3-9,12-18,30H,10-11H2,1-2H3,(H,31,32,35);3-8,12-17H,1,9-11H2,2H3,(H,29,30,33);3,5-9,11-13,15-17H,1,4,10,14H2,2H3,(H,29,30,33);4-9,11,13-15H,10,12H2,1-3H3,(H,27,33)(H,28,29,32);2-13H,1H3,(H2,25,32)(H,26,27,30);3-12H,1-2H3,(H2,25,32)(H,26,27,30)
InChIKeyHMKBWYZZTOWIOW-UHFFFAOYSA-N
XLogP31.92
TPSA883.25 Ų
H-Bond Donors11
H-Bond Acceptors72
Rotatable Bonds43
Heavy Atoms265
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003561.91
LogP ≤ 531.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 158522648) is 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)CC1.C=CC(=O)N1CCC=C(c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)C1.Cc1cc(Nc2ncnc3ccc(-c4c(N)noc4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4ccc(N)nn4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(N5CCS(=O)(=O)CC5)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(-c4cccc(NCCS(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC4=NCC(C)(C)N4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The InChIKey is HMKBWYZZTOWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O3S.C29H26N8O3S.2C28H24N8O2.C26H25N9O.C24H18N10O.C24H19N9O2/c1-20-13-23(6-8-27(20)41-29-16-28-36-34-19-38(28)18-33-29)35-30-25-15-22(5-7-26(25)31-17-32-30)21-3-2-4-24(14-21)37-9-11-42(39,40)12-10-37;1-19-12-23(7-9-26(19)40-28-15-27-36-34-18-37(27)17-33-28)35-29-24-14-21(6-8-25(24)31-16-32-29)20-4-3-5-22(13-20)30-10-11-41(2,38)39;1-3-27(37)35-10-8-19(9-11-35)20-4-6-23-22(13-20)28(30-15-29-23)33-21-5-7-24(18(2)12-21)38-26-14-25-34-32-17-36(25)16-31-26;1-3-27(37)35-10-4-5-20(14-35)19-6-8-23-22(12-19)28(30-15-29-23)33-21-7-9-24(18(2)11-21)38-26-13-25-34-32-17-36(25)16-31-26;1-16-8-18(5-7-21(16)36-24-11-23-34-31-15-35(23)14-30-24)32-25-19-9-17(4-6-20(19)28-13-29-25)10-22-27-12-26(2,3)33-22;1-14-8-16(3-6-20(14)35-23-10-22-33-29-13-34(22)12-28-23)30-24-17-9-15(2-4-19(17)26-11-27-24)18-5-7-21(25)32-31-18;1-13-7-16(4-6-19(13)34-21-9-20-31-29-12-33(20)11-28-21)30-24-17-8-15(3-5-18(17)26-10-27-24)22-14(2)35-32-23(22)25/h2-8,13-19H,9-12H2,1H3,(H,31,32,35);3-9,12-18,30H,10-11H2,1-2H3,(H,31,32,35);3-8,12-17H,1,9-11H2,2H3,(H,29,30,33);3,5-9,11-13,15-17H,1,4,10,14H2,2H3,(H,29,30,33);4-9,11,13-15H,10,12H2,1-3H3,(H,27,33)(H,28,29,32);2-13H,1H3,(H2,25,32)(H,26,27,30);3-12H,1-2H3,(H2,25,32)(H,26,27,30).
What are the key properties of 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 3561.91 g/mol, XLogP of 31.92, 43 rotatable bonds, 11 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminopyridazin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-1,2-oxazol-3-amine;6-[3-(2-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one;1-[5-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158522648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).