2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C250H298F7N29O26 — CID 176536709

IUPAC2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC.C.CC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1.CC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1.CCCCC1=Cc2c(cc(C)cc2C(C)C)CC1(C)C.CCCCCCc1nc2oc(-c3ccc(C4CCC(C(C)(C)C(C)=O)CC4)cc3)cn2n1.Cc1cc(CN2C(=O)[C@H](NC(=O)C3(CC(=O)OC(C)(C)C)CC3)CC(=O)c3ccccc32)cc(C(F)(F)F)c1.Cc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(C)CC4)cc3)o2)ccc1F.Cc1ccc(C(=O)CC2(C(=O)N[C@@H]3CC(=O)c4ccccc4N(Cc4cc(C)cc(C(F)(F)F)c4)C3=O)CC2)cc1.Cc1ccc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)cn1.Cc1ccc2nc(-c3ccc(N4CCC(OC5CCC(C)CC5)CC4)nc3)[nH]c2c1.O=C=O
InChIInChI=1S/C32H29F3N2O4.C29H31F3N2O5.C27H37N3O2.C25H32N4O.C25H27N3O2.C23H25FN4O2.2C22H26N4O3.C22H27N3O2.C20H30.CO2.2CH4/c1-19-7-9-22(10-8-19)28(39)17-31(11-12-31)30(41)36-25-16-27(38)24-5-3-4-6-26(24)37(29(25)40)18-21-13-20(2)14-23(15-21)32(33,34)35;1-17-11-18(13-19(12-17)29(30,31)32)16-34-22-8-6-5-7-20(22)23(35)14-21(25(34)37)33-26(38)28(9-10-28)15-24(36)39-27(2,3)4;1-5-6-7-8-9-25-28-26-30(29-25)18-24(32-26)22-12-10-20(11-13-22)21-14-16-23(17-15-21)27(3,4)19(2)31;1-17-3-7-20(8-4-17)30-21-11-13-29(14-12-21)24-10-6-19(16-26-24)25-27-22-9-5-18(2)15-23(22)28-25;1-17-2-11-22(15-26-17)28-23-12-13-24(27-16-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-25(29)30;1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)25-21(29)22-27-28-23(30-22)26-19-11-12-20(24)15(2)13-19;1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28;1-14(27)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)26-10-11-29-21-19(22(26)28)20(23)24-13-25-21;1-13(26)12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14(2)24-15(3)21(25-20)22(23)27;1-7-8-9-17-12-19-16(13-20(17,5)6)10-15(4)11-18(19)14(2)3;2-1-3;;/h3-10,13-15,25H,11-12,16-18H2,1-2H3,(H,36,41);5-8,11-13,21H,9-10,14-16H2,1-4H3,(H,33,38);10-13,18,21,23H,5-9,14-17H2,1-4H3;5-6,9-10,15-17,20-21H,3-4,7-8,11-14H2,1-2H3,(H,27,28);2,7-13,15-16,18-19,28H,3-6,14H2,1H3,(H,29,30);7-14,16H,3-6H2,1-2H3,(H,25,29)(H,26,28);7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25);6-9,13,15-16H,2-5,10-12H2,1H3,(H2,23,24,25);8-11,16-17H,4-7,12H2,1-3H3,(H2,23,27);10-12,14H,7-9,13H2,1-6H3;;2*1H4/t25-;21-;;;;;;;;;;;/m11.........../s1
InChIKeyLWAUZXSSZZAZGE-HDKRLVEJSA-N
MW4258.30 g/mol
LogP53.88
Rot. Bonds54

About 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 176536709) has the molecular formula C250H298F7N29O26 and a molecular weight of 4258.30 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID176536709
Molecular FormulaC250H298F7N29O26
Molecular Weight4258.30 g/mol
Exact Mass4255.28
IUPAC Name2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESC.C.CC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1.CC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1.CCCCC1=Cc2c(cc(C)cc2C(C)C)CC1(C)C.CCCCCCc1nc2oc(-c3ccc(C4CCC(C(C)(C)C(C)=O)CC4)cc3)cn2n1.Cc1cc(CN2C(=O)[C@H](NC(=O)C3(CC(=O)OC(C)(C)C)CC3)CC(=O)c3ccccc32)cc(C(F)(F)F)c1.Cc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(C)CC4)cc3)o2)ccc1F.Cc1ccc(C(=O)CC2(C(=O)N[C@@H]3CC(=O)c4ccccc4N(Cc4cc(C)cc(C(F)(F)F)c4)C3=O)CC2)cc1.Cc1ccc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)cn1.Cc1ccc2nc(-c3ccc(N4CCC(OC5CCC(C)CC5)CC4)nc3)[nH]c2c1.O=C=O
InChIInChI=1S/C32H29F3N2O4.C29H31F3N2O5.C27H37N3O2.C25H32N4O.C25H27N3O2.C23H25FN4O2.2C22H26N4O3.C22H27N3O2.C20H30.CO2.2CH4/c1-19-7-9-22(10-8-19)28(39)17-31(11-12-31)30(41)36-25-16-27(38)24-5-3-4-6-26(24)37(29(25)40)18-21-13-20(2)14-23(15-21)32(33,34)35;1-17-11-18(13-19(12-17)29(30,31)32)16-34-22-8-6-5-7-20(22)23(35)14-21(25(34)37)33-26(38)28(9-10-28)15-24(36)39-27(2,3)4;1-5-6-7-8-9-25-28-26-30(29-25)18-24(32-26)22-12-10-20(11-13-22)21-14-16-23(17-15-21)27(3,4)19(2)31;1-17-3-7-20(8-4-17)30-21-11-13-29(14-12-21)24-10-6-19(16-26-24)25-27-22-9-5-18(2)15-23(22)28-25;1-17-2-11-22(15-26-17)28-23-12-13-24(27-16-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-25(29)30;1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)25-21(29)22-27-28-23(30-22)26-19-11-12-20(24)15(2)13-19;1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28;1-14(27)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)26-10-11-29-21-19(22(26)28)20(23)24-13-25-21;1-13(26)12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14(2)24-15(3)21(25-20)22(23)27;1-7-8-9-17-12-19-16(13-20(17,5)6)10-15(4)11-18(19)14(2)3;2-1-3;;/h3-10,13-15,25H,11-12,16-18H2,1-2H3,(H,36,41);5-8,11-13,21H,9-10,14-16H2,1-4H3,(H,33,38);10-13,18,21,23H,5-9,14-17H2,1-4H3;5-6,9-10,15-17,20-21H,3-4,7-8,11-14H2,1-2H3,(H,27,28);2,7-13,15-16,18-19,28H,3-6,14H2,1H3,(H,29,30);7-14,16H,3-6H2,1-2H3,(H,25,29)(H,26,28);7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25);6-9,13,15-16H,2-5,10-12H2,1H3,(H2,23,24,25);8-11,16-17H,4-7,12H2,1-3H3,(H2,23,27);10-12,14H,7-9,13H2,1-6H3;;2*1H4/t25-;21-;;;;;;;;;;;/m11.........../s1
InChIKeyLWAUZXSSZZAZGE-HDKRLVEJSA-N
XLogP53.88
TPSA775.11 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds54
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004258.30
LogP ≤ 553.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Analyze 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 176536709) is 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is C.C.CC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1.CC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1.CCCCC1=Cc2c(cc(C)cc2C(C)C)CC1(C)C.CCCCCCc1nc2oc(-c3ccc(C4CCC(C(C)(C)C(C)=O)CC4)cc3)cn2n1.Cc1cc(CN2C(=O)[C@H](NC(=O)C3(CC(=O)OC(C)(C)C)CC3)CC(=O)c3ccccc32)cc(C(F)(F)F)c1.Cc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(C)CC4)cc3)o2)ccc1F.Cc1ccc(C(=O)CC2(C(=O)N[C@@H]3CC(=O)c4ccccc4N(Cc4cc(C)cc(C(F)(F)F)c4)C3=O)CC2)cc1.Cc1ccc(Nc2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)cn1.Cc1ccc2nc(-c3ccc(N4CCC(OC5CCC(C)CC5)CC4)nc3)[nH]c2c1.O=C=O.
What is the InChIKey of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is LWAUZXSSZZAZGE-HDKRLVEJSA-N. The full InChI is InChI=1S/C32H29F3N2O4.C29H31F3N2O5.C27H37N3O2.C25H32N4O.C25H27N3O2.C23H25FN4O2.2C22H26N4O3.C22H27N3O2.C20H30.CO2.2CH4/c1-19-7-9-22(10-8-19)28(39)17-31(11-12-31)30(41)36-25-16-27(38)24-5-3-4-6-26(24)37(29(25)40)18-21-13-20(2)14-23(15-21)32(33,34)35;1-17-11-18(13-19(12-17)29(30,31)32)16-34-22-8-6-5-7-20(22)23(35)14-21(25(34)37)33-26(38)28(9-10-28)15-24(36)39-27(2,3)4;1-5-6-7-8-9-25-28-26-30(29-25)18-24(32-26)22-12-10-20(11-13-22)21-14-16-23(17-15-21)27(3,4)19(2)31;1-17-3-7-20(8-4-17)30-21-11-13-29(14-12-21)24-10-6-19(16-26-24)25-27-22-9-5-18(2)15-23(22)28-25;1-17-2-11-22(15-26-17)28-23-12-13-24(27-16-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)14-25(29)30;1-14-3-5-16(6-4-14)17-7-9-18(10-8-17)25-21(29)22-27-28-23(30-22)26-19-11-12-20(24)15(2)13-19;1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28;1-14(27)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)26-10-11-29-21-19(22(26)28)20(23)24-13-25-21;1-13(26)12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-14(2)24-15(3)21(25-20)22(23)27;1-7-8-9-17-12-19-16(13-20(17,5)6)10-15(4)11-18(19)14(2)3;2-1-3;;/h3-10,13-15,25H,11-12,16-18H2,1-2H3,(H,36,41);5-8,11-13,21H,9-10,14-16H2,1-4H3,(H,33,38);10-13,18,21,23H,5-9,14-17H2,1-4H3;5-6,9-10,15-17,20-21H,3-4,7-8,11-14H2,1-2H3,(H,27,28);2,7-13,15-16,18-19,28H,3-6,14H2,1H3,(H,29,30);7-14,16H,3-6H2,1-2H3,(H,25,29)(H,26,28);7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25);6-9,13,15-16H,2-5,10-12H2,1H3,(H2,23,24,25);8-11,16-17H,4-7,12H2,1-3H3,(H2,23,27);10-12,14H,7-9,13H2,1-6H3;;2*1H4/t25-;21-;;;;;;;;;;;/m11.........../s1.
What are the key properties of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 4258.30 g/mol, XLogP of 53.88, 54 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;4-amino-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;tert-butyl 2-[1-[[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]acetate;3-butyl-2,2,7-trimethyl-5-propan-2-yl-1H-naphthalene;carbon dioxide;3,5-dimethyl-6-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]pyrazine-2-carboxamide;5-(4-fluoro-3-methylanilino)-N-[4-(4-methylcyclohexyl)phenyl]-1,3,4-oxadiazole-2-carboxamide;3-[4-[4-(2-hexyl-[1,3]oxazolo[3,2-b][1,2,4]triazol-5-yl)phenyl]cyclohexyl]-3-methylbutan-2-one;methane;6-methyl-2-[6-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-pyridinyl]-1H-benzimidazole;1-[2-(4-methylphenyl)-2-oxoethyl]-N-[(3R)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]cyclopropane-1-carboxamide;2-[4-[4-[5-[(6-methyl-3-pyridinyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 176536709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).