4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane

C240H261N59O21 — CID 158161203

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
SMILESC.C.C=C1CCC(N2C(=O)c3cccc(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H52N12O4.C48H49N11O5.C48H51N11O4.C47H51N13O4.C47H50N12O4.2CH4/c1-6-60-40(22-37(56-60)31-14-15-31)53-44-42-35-20-26(2)34(41-28(4)57-64-29(41)5)21-38(35)52-43(42)54-45(55-44)47(62)49-18-17-32-23-58(25-50-32)19-8-7-10-30-11-9-12-33-36(30)24-59(48(33)63)39-16-13-27(3)51-46(39)61;1-6-58-39(22-35(55-58)29-14-15-29)52-45-42-34-20-25(2)33(40-27(4)56-64-28(40)5)21-36(34)51-44(42)53-43(54-45)38(60)18-16-31-23-57(24-49-31)19-8-7-10-30-11-9-12-32-41(30)48(63)59(47(32)62)37-17-13-26(3)50-46(37)61;1-6-59-41(22-37(55-59)31-14-15-31)52-46-43-35-20-26(2)34(42-28(4)56-63-29(42)5)21-38(35)51-45(43)53-44(54-46)40(60)18-16-32-23-57(25-49-32)19-8-7-10-30-11-9-12-33-36(30)24-58(48(33)62)39-17-13-27(3)50-47(39)61;1-6-60-39(21-36(56-60)29-12-13-29)53-43-41-33-19-25(2)32(40-27(4)57-64-28(40)5)20-37(33)52-42(41)54-44(55-43)46(62)49-17-15-30-22-58(24-50-30)18-8-16-48-35-10-7-9-31-34(35)23-59(47(31)63)38-14-11-26(3)51-45(38)61;1-6-59-40(21-36(55-59)29-12-13-29)52-45-42-33-19-25(2)32(41-27(4)56-63-28(41)5)20-37(33)51-44(42)53-43(54-45)39(60)16-14-30-22-57(24-49-30)18-8-17-48-35-10-7-9-31-34(35)23-58(47(31)62)38-15-11-26(3)50-46(38)61;;/h9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);9,11-12,20-24,29,37H,3,6-8,10,13-19H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);2*1H4
InChIKeyFWHHJCHKEISDQS-UHFFFAOYSA-N
MW4308.12 g/mol
LogP39.74
Rot. Bonds75

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane (PubChem CID 158161203) has the molecular formula C240H261N59O21 and a molecular weight of 4308.12 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
PubChem CID158161203
Molecular FormulaC240H261N59O21
Molecular Weight4308.12 g/mol
Exact Mass4305.12
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
SMILESC.C.C=C1CCC(N2C(=O)c3cccc(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H52N12O4.C48H49N11O5.C48H51N11O4.C47H51N13O4.C47H50N12O4.2CH4/c1-6-60-40(22-37(56-60)31-14-15-31)53-44-42-35-20-26(2)34(41-28(4)57-64-29(41)5)21-38(35)52-43(42)54-45(55-44)47(62)49-18-17-32-23-58(25-50-32)19-8-7-10-30-11-9-12-33-36(30)24-59(48(33)63)39-16-13-27(3)51-46(39)61;1-6-58-39(22-35(55-58)29-14-15-29)52-45-42-34-20-25(2)33(40-27(4)56-64-28(40)5)21-36(34)51-44(42)53-43(54-45)38(60)18-16-31-23-57(24-49-31)19-8-7-10-30-11-9-12-32-41(30)48(63)59(47(32)62)37-17-13-26(3)50-46(37)61;1-6-59-41(22-37(55-59)31-14-15-31)52-46-43-35-20-26(2)34(42-28(4)56-63-29(42)5)21-38(35)51-45(43)53-44(54-46)40(60)18-16-32-23-57(25-49-32)19-8-7-10-30-11-9-12-33-36(30)24-58(48(33)62)39-17-13-27(3)50-47(39)61;1-6-60-39(21-36(56-60)29-12-13-29)53-43-41-33-19-25(2)32(40-27(4)57-64-28(40)5)20-37(33)52-42(41)54-44(55-43)46(62)49-17-15-30-22-58(24-50-30)18-8-16-48-35-10-7-9-31-34(35)23-59(47(31)63)38-14-11-26(3)51-45(38)61;1-6-59-40(21-36(55-59)29-12-13-29)52-45-42-33-19-25(2)32(41-27(4)56-63-28(41)5)20-37(33)51-44(42)53-43(54-45)39(60)16-14-30-22-57(24-49-30)18-8-17-48-35-10-7-9-31-34(35)23-58(47(31)62)38-15-11-26(3)50-46(38)61;;/h9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);9,11-12,20-24,29,37H,3,6-8,10,13-19H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);2*1H4
InChIKeyFWHHJCHKEISDQS-UHFFFAOYSA-N
XLogP39.74
TPSA973.94 Ų
H-Bond Donors19
H-Bond Acceptors63
Rotatable Bonds75
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004308.12
LogP ≤ 539.74
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1063

Analyze 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane with MolForge

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What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane?
The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane (CID 158161203) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane.
What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane?
The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane is C.C.C=C1CCC(N2C(=O)c3cccc(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCn4cnc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane?
The InChIKey is FWHHJCHKEISDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N12O4.C48H49N11O5.C48H51N11O4.C47H51N13O4.C47H50N12O4.2CH4/c1-6-60-40(22-37(56-60)31-14-15-31)53-44-42-35-20-26(2)34(41-28(4)57-64-29(41)5)21-38(35)52-43(42)54-45(55-44)47(62)49-18-17-32-23-58(25-50-32)19-8-7-10-30-11-9-12-33-36(30)24-59(48(33)63)39-16-13-27(3)51-46(39)61;1-6-58-39(22-35(55-58)29-14-15-29)52-45-42-34-20-25(2)33(40-27(4)56-64-28(40)5)21-36(34)51-44(42)53-43(54-45)38(60)18-16-31-23-57(24-49-31)19-8-7-10-30-11-9-12-32-41(30)48(63)59(47(32)62)37-17-13-26(3)50-46(37)61;1-6-59-41(22-37(55-59)31-14-15-31)52-46-43-35-20-26(2)34(42-28(4)56-63-29(42)5)21-38(35)51-45(43)53-44(54-46)40(60)18-16-32-23-57(25-49-32)19-8-7-10-30-11-9-12-33-36(30)24-58(48(33)62)39-17-13-27(3)50-47(39)61;1-6-60-39(21-36(56-60)29-12-13-29)53-43-41-33-19-25(2)32(40-27(4)57-64-28(40)5)20-37(33)52-42(41)54-44(55-43)46(62)49-17-15-30-22-58(24-50-30)18-8-16-48-35-10-7-9-31-34(35)23-59(47(31)63)38-14-11-26(3)51-45(38)61;1-6-59-40(21-36(55-59)29-12-13-29)52-45-42-33-19-25(2)32(41-27(4)56-63-28(41)5)20-37(33)51-44(42)53-43(54-45)39(60)16-14-30-22-57(24-49-30)18-8-17-48-35-10-7-9-31-34(35)23-58(47(31)62)38-15-11-26(3)50-46(38)61;;/h9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);9,11-12,20-24,29,37H,3,6-8,10,13-19H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);9,11-12,20-23,25,31,39H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,51,61)(H2,52,53,54,55);7,9-10,19-22,24,29,38,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,50,61)(H2,51,52,53,54);2*1H4.
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane?
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane has a molecular weight of 4308.12 g/mol, XLogP of 39.74, 75 rotatable bonds, 19 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[3-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane is sourced from PubChem (CID 158161203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).