6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide

C158H192F10N36O10 — CID 165080982

IUPAC6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccc(=O)[nH]c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C)CC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(C)(F)F)CC1
InChIInChI=1S/C35H44F2N8O2.C34H41F2N7O3.C33H42F2N8O2.C28H33F2N7O.C28H32F2N6O2/c1-5-44-16-18-45(19-17-44)23-25-6-7-26(20-29(25)35(2,36)37)39-34-40-30-9-8-27(21-31(30)43(34)4)47-28-10-13-38-32(22-28)41-33(46)24-11-14-42(3)15-12-24;1-4-42-13-15-43(16-14-42)22-24-5-6-25(19-28(24)34(2,35)36)38-33-39-29-8-7-26(20-30(29)41(33)3)46-27-9-12-37-31(21-27)40-32(44)23-10-17-45-18-11-23;1-6-42-15-17-43(18-16-42)22-23-7-8-24(19-27(23)33(2,34)35)37-32-38-28-10-9-25(20-29(28)41(32)5)45-26-11-13-36-30(21-26)39-31(44)12-14-40(3)4;1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22;1-4-35-11-13-36(14-12-35)18-19-5-6-20(15-23(19)28(2,29)30)32-27-33-24-9-7-21(16-25(24)34(27)3)38-22-8-10-26(37)31-17-22/h6-10,13,20-22,24H,5,11-12,14-19,23H2,1-4H3,(H,39,40)(H,38,41,46);5-9,12,19-21,23H,4,10-11,13-18,22H2,1-3H3,(H,38,39)(H,37,40,44);7-11,13,19-21H,6,12,14-18,22H2,1-5H3,(H,37,38)(H,36,39,44);5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34);5-10,15-17H,4,11-14,18H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyVCTPGVIFJDUXDY-UHFFFAOYSA-N
MW2945.50 g/mol
LogP28.18
Rot. Bonds48

About 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide

6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide (PubChem CID 165080982) has the molecular formula C158H192F10N36O10 and a molecular weight of 2945.50 g/mol. Its IUPAC name is 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
PubChem CID165080982
Molecular FormulaC158H192F10N36O10
Molecular Weight2945.50 g/mol
Exact Mass2943.55
IUPAC Name6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide
SMILESCCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccc(=O)[nH]c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C)CC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(C)(F)F)CC1
InChIInChI=1S/C35H44F2N8O2.C34H41F2N7O3.C33H42F2N8O2.C28H33F2N7O.C28H32F2N6O2/c1-5-44-16-18-45(19-17-44)23-25-6-7-26(20-29(25)35(2,36)37)39-34-40-30-9-8-27(21-31(30)43(34)4)47-28-10-13-38-32(22-28)41-33(46)24-11-14-42(3)15-12-24;1-4-42-13-15-43(16-14-42)22-24-5-6-25(19-28(24)34(2,35)36)38-33-39-29-8-7-26(20-30(29)41(33)3)46-27-9-12-37-31(21-27)40-32(44)23-10-17-45-18-11-23;1-6-42-15-17-43(18-16-42)22-23-7-8-24(19-27(23)33(2,34)35)37-32-38-28-10-9-25(20-29(28)41(32)5)45-26-11-13-36-30(21-26)39-31(44)12-14-40(3)4;1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22;1-4-35-11-13-36(14-12-35)18-19-5-6-20(15-23(19)28(2,29)30)32-27-33-24-9-7-21(16-25(24)34(27)3)38-22-8-10-26(37)31-17-22/h6-10,13,20-22,24H,5,11-12,14-19,23H2,1-4H3,(H,39,40)(H,38,41,46);5-9,12,19-21,23H,4,10-11,13-18,22H2,1-3H3,(H,38,39)(H,37,40,44);7-11,13,19-21H,6,12,14-18,22H2,1-5H3,(H,37,38)(H,36,39,44);5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34);5-10,15-17H,4,11-14,18H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyVCTPGVIFJDUXDY-UHFFFAOYSA-N
XLogP28.18
TPSA441.25 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002945.50
LogP ≤ 528.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Analyze 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide;5-[6-(2-amino-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-(diethylamino)-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 87780287
3-(dimethylamino)-N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxypyridin-2-yl]propanamide
CID 147422073
Tert-butyl 4-[[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 147639380
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxypyridin-2-yl]-1-methylpiperidine-4-carboxamide
CID 148623081
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxypyridin-2-yl]piperidine-4-carboxamide
CID 149414919
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxypyridin-2-yl]oxane-4-carboxamide
CID 150361125
5-[2-[4-[[4-[2-[2-(2,4-difluoroanilino)-6-[(6-oxo-1H-pyridin-3-yl)oxy]benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one
CID 153583775
N-[4-[2-[4-[[4-[2-[2-(2-acetamidopyridin-4-yl)oxy-8-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]purin-7-yl]ethyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxypyridin-2-yl]acetamide
CID 153583794
N-[4-[[2-[4-[[4-[4-[3-[[7-[(2-acetamido-4-pyridinyl)oxy]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]amino]phenyl]-4-cyanopentyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)anilino]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]oxy]-2-pyridinyl]acetamide
CID 156242691
N-[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
CID 157042089
Tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 157042510
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-1,5-dimethylimidazo[4,5-b]pyridin-2-one;3-[[4-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one;1-[[4-[4-(1-cyclopropylethenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-3-methylbenzimidazol-2-one;5-methoxy-1-methyl-3-[[4-[4-(1-methylimidazole-2-carbonyl)piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one;4-[(5-methoxy-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)methyl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide;5-methoxy-1-methyl-3-[[4-(piperidine-1-carbonyl)cyclohexyl]methyl]imidazo[4,5-b]pyridin-2-one;1-methyl-3-[[4-(morpholine-4-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 157107377

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide (CID 165080982) is 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide is CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccc(=O)[nH]c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(N)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCN(C)CC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)C6CCOCC6)c5)cc4n3C)cc2C(C)(F)F)CC1.CCN1CCN(Cc2ccc(Nc3nc4ccc(Oc5ccnc(NC(=O)CCN(C)C)c5)cc4n3C)cc2C(C)(F)F)CC1.
What is the InChIKey of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is VCTPGVIFJDUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N8O2.C34H41F2N7O3.C33H42F2N8O2.C28H33F2N7O.C28H32F2N6O2/c1-5-44-16-18-45(19-17-44)23-25-6-7-26(20-29(25)35(2,36)37)39-34-40-30-9-8-27(21-31(30)43(34)4)47-28-10-13-38-32(22-28)41-33(46)24-11-14-42(3)15-12-24;1-4-42-13-15-43(16-14-42)22-24-5-6-25(19-28(24)34(2,35)36)38-33-39-29-8-7-26(20-30(29)41(33)3)46-27-9-12-37-31(21-27)40-32(44)23-10-17-45-18-11-23;1-6-42-15-17-43(18-16-42)22-23-7-8-24(19-27(23)33(2,34)35)37-32-38-28-10-9-25(20-29(28)41(32)5)45-26-11-13-36-30(21-26)39-31(44)12-14-40(3)4;1-4-36-11-13-37(14-12-36)18-19-5-6-20(15-23(19)28(2,29)30)33-27-34-24-8-7-21(16-25(24)35(27)3)38-22-9-10-32-26(31)17-22;1-4-35-11-13-36(14-12-35)18-19-5-6-20(15-23(19)28(2,29)30)32-27-33-24-9-7-21(16-25(24)34(27)3)38-22-8-10-26(37)31-17-22/h6-10,13,20-22,24H,5,11-12,14-19,23H2,1-4H3,(H,39,40)(H,38,41,46);5-9,12,19-21,23H,4,10-11,13-18,22H2,1-3H3,(H,38,39)(H,37,40,44);7-11,13,19-21H,6,12,14-18,22H2,1-5H3,(H,37,38)(H,36,39,44);5-10,15-17H,4,11-14,18H2,1-3H3,(H2,31,32)(H,33,34);5-10,15-17H,4,11-14,18H2,1-3H3,(H,31,37)(H,32,33).
What are the key properties of 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide?
6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 2945.50 g/mol, XLogP of 28.18, 48 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine;5-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-1H-pyridin-2-one;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(dimethylamino)propanamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide;N-[4-[2-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 165080982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).