1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

C159H167ClF4N44O9 — CID 158635047

IUPAC1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CCC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CN(C)CCN1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C29H33FN8O.C27H31FN8O.C27H29N7O2.C27H27N7O2.C25H24FN7O2.C24H23ClFN7O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38;1-33(2)11-12-34-13-15-35(16-14-34)24-8-7-19(17-22(24)28)31-27-30-10-9-25(32-27)36-18-21(26(29)37)20-5-3-4-6-23(20)36;2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16(34)31-10-12-32(13-11-31)22-7-6-17(14-20(22)26)29-25-28-9-8-23(30-25)33-15-19(24(27)35)18-4-2-3-5-21(18)33;1-31-8-10-32(11-9-31)21-7-6-15(12-19(21)26)29-24-28-13-18(25)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34);3-10,17-18H,11-16H2,1-2H3,(H2,29,37)(H,30,31,32);4-11,16-17H,3,12-15H2,1-2H3,(H2,28,36)(H,29,30,31);3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15H,10-13H2,1H3,(H2,27,35)(H,28,29,30);2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeyHZQZAOVAYOEXSU-UHFFFAOYSA-N
MW2949.83 g/mol
LogP20.62
Rot. Bonds36

About 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide

1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 158635047) has the molecular formula C159H167ClF4N44O9 and a molecular weight of 2949.83 g/mol. Its IUPAC name is 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID158635047
Molecular FormulaC159H167ClF4N44O9
Molecular Weight2949.83 g/mol
Exact Mass2947.36
IUPAC Name1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CCC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CN(C)CCN1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1
InChIInChI=1S/C29H33FN8O.C27H31FN8O.C27H29N7O2.C27H27N7O2.C25H24FN7O2.C24H23ClFN7O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38;1-33(2)11-12-34-13-15-35(16-14-34)24-8-7-19(17-22(24)28)31-27-30-10-9-25(32-27)36-18-21(26(29)37)20-5-3-4-6-23(20)36;2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16(34)31-10-12-32(13-11-31)22-7-6-17(14-20(22)26)29-25-28-9-8-23(30-25)33-15-19(24(27)35)18-4-2-3-5-21(18)33;1-31-8-10-32(11-9-31)21-7-6-15(12-19(21)26)29-24-28-13-18(25)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34);3-10,17-18H,11-16H2,1-2H3,(H2,29,37)(H,30,31,32);4-11,16-17H,3,12-15H2,1-2H3,(H2,28,36)(H,29,30,31);3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15H,10-13H2,1H3,(H2,27,35)(H,28,29,30);2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30)
InChIKeyHZQZAOVAYOEXSU-UHFFFAOYSA-N
XLogP20.62
TPSA611.55 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds36
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002949.83
LogP ≤ 520.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide with MolForge

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Related Compounds

US9796741, cmp No. 31
CID 118323358
US9796741, cmp No. 32
CID 118323744
1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123471171
1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123859711
[2-[6-[(3aS,7aR)-6-[2-[4-ethenyl-5-(methylideneamino)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129235992
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[5-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129236564
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[6-[[5-fluoro-4-[4-fluoro-2-[[5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-2-[[5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]methyl]-1-propan-2-ylindol-6-yl]pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 134342466
1-cyclopentyl-N-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazine-1-carbonyl]piperidin-4-yl]-6-[[2-[(3R)-3-fluoropiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
CID 142607721
[2-[4-[4-Fluoro-6-[5-fluoro-2-[[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylbenzimidazol-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 145006635
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 145330064
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 145330077
[2-[5-[(3aS,7aR)-6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 155131871

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide (CID 158635047) is 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CCC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.CN(C)CCN1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.CN1CCC(N2CCN(c3ccc(Nc4nccc(-n5cc(C(N)=O)c6ccccc65)n4)cc3F)CC2)CC1.CN1CCN(c2ccc(Nc3ncc(Cl)c(-n4cc(C(N)=O)c5ccccc54)n3)cc2F)CC1.
What is the InChIKey of 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is HZQZAOVAYOEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O.C27H31FN8O.C27H29N7O2.C27H27N7O2.C25H24FN7O2.C24H23ClFN7O/c1-35-12-9-21(10-13-35)36-14-16-37(17-15-36)26-7-6-20(18-24(26)30)33-29-32-11-8-27(34-29)38-19-23(28(31)39)22-4-2-3-5-25(22)38;1-33(2)11-12-34-13-15-35(16-14-34)24-8-7-19(17-22(24)28)31-27-30-10-9-25(32-27)36-18-21(26(29)37)20-5-3-4-6-23(20)36;2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16(34)31-10-12-32(13-11-31)22-7-6-17(14-20(22)26)29-25-28-9-8-23(30-25)33-15-19(24(27)35)18-4-2-3-5-21(18)33;1-31-8-10-32(11-9-31)21-7-6-15(12-19(21)26)29-24-28-13-18(25)23(30-24)33-14-17(22(27)34)16-4-2-3-5-20(16)33/h2-8,11,18-19,21H,9-10,12-17H2,1H3,(H2,31,39)(H,32,33,34);3-10,17-18H,11-16H2,1-2H3,(H2,29,37)(H,30,31,32);4-11,16-17H,3,12-15H2,1-2H3,(H2,28,36)(H,29,30,31);3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15H,10-13H2,1H3,(H2,27,35)(H,28,29,30);2-7,12-14H,8-11H2,1H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide?
1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 2949.83 g/mol, XLogP of 20.62, 36 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-propanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide;1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 158635047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).