5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate

C114H114N52O12S2 — CID 159884827

IUPAC5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCC(=O)Nc1nc(N2CCCCC2)nc(Nc2ccncc2)c1/N=N/c1c(C(N)=O)c(C)nn1-c1ccccc1.CNc1nc(N2CCCC2)c(C(N)=O)c(C)c1/N=N/c1c(C(N)=O)cnn1-c1ccccn1.CNc1nc(NS(C)(=O)=O)nc(NC)c1/N=N/c1c(C(=O)O)cnn1-c1cnccn1.COC(=O)c1c(N2CCCC2)nc(Nc2ccccc2)c(/N=N/c2c(C(N)=O)cnn2-c2ccncn2)c1C.Cc1cc(N)nc(Nc2ccc3c(c2)CC(=O)N3)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C27H29N11O2.C26H26N10O3.C25H18N10OS.C21H24N10O2.C15H17N11O4S/c1-17-21(23(28)40)26(38(36-17)20-9-5-3-6-10-20)35-34-22-24(30-18(2)39)32-27(37-15-7-4-8-16-37)33-25(22)31-19-11-13-29-14-12-19;1-16-20(26(38)39-2)25(35-12-6-7-13-35)32-23(31-17-8-4-3-5-9-17)21(16)33-34-24-18(22(27)37)14-30-36(24)19-10-11-28-15-29-19;1-13-8-20(27)32-23(29-16-6-7-17-14(9-16)10-21(36)30-17)22(13)33-34-24-15(11-26)12-28-35(24)25-31-18-4-2-3-5-19(18)37-25;1-12-15(18(23)33)21(30-9-5-6-10-30)27-19(24-2)16(12)28-29-20-13(17(22)32)11-26-31(20)14-7-3-4-8-25-14;1-16-11-10(12(17-2)22-15(21-11)25-31(3,29)30)23-24-13-8(14(27)28)6-20-26(13)9-7-18-4-5-19-9/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3,(H2,28,40)(H2,29,30,31,32,33,39);3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H2,27,37)(H,31,32);2-9,12H,10H2,1H3,(H,30,36)(H3,27,29,32);3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,22,32)(H2,23,33)(H,24,27);4-7H,1-3H3,(H,27,28)(H3,16,17,21,22,25)/b35-34+;2*34-33+;29-28+;24-23+
InChIKeyNTZNXKULNXXYPD-WRZJIYJBSA-N
MW2468.65 g/mol
LogP17.12
Rot. Bonds36

About 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate

5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 159884827) has the molecular formula C114H114N52O12S2 and a molecular weight of 2468.65 g/mol. Its IUPAC name is 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID159884827
Molecular FormulaC114H114N52O12S2
Molecular Weight2468.65 g/mol
Exact Mass2466.94
IUPAC Name5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCC(=O)Nc1nc(N2CCCCC2)nc(Nc2ccncc2)c1/N=N/c1c(C(N)=O)c(C)nn1-c1ccccc1.CNc1nc(N2CCCC2)c(C(N)=O)c(C)c1/N=N/c1c(C(N)=O)cnn1-c1ccccn1.CNc1nc(NS(C)(=O)=O)nc(NC)c1/N=N/c1c(C(=O)O)cnn1-c1cnccn1.COC(=O)c1c(N2CCCC2)nc(Nc2ccccc2)c(/N=N/c2c(C(N)=O)cnn2-c2ccncn2)c1C.Cc1cc(N)nc(Nc2ccc3c(c2)CC(=O)N3)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1
InChIInChI=1S/C27H29N11O2.C26H26N10O3.C25H18N10OS.C21H24N10O2.C15H17N11O4S/c1-17-21(23(28)40)26(38(36-17)20-9-5-3-6-10-20)35-34-22-24(30-18(2)39)32-27(37-15-7-4-8-16-37)33-25(22)31-19-11-13-29-14-12-19;1-16-20(26(38)39-2)25(35-12-6-7-13-35)32-23(31-17-8-4-3-5-9-17)21(16)33-34-24-18(22(27)37)14-30-36(24)19-10-11-28-15-29-19;1-13-8-20(27)32-23(29-16-6-7-17-14(9-16)10-21(36)30-17)22(13)33-34-24-15(11-26)12-28-35(24)25-31-18-4-2-3-5-19(18)37-25;1-12-15(18(23)33)21(30-9-5-6-10-30)27-19(24-2)16(12)28-29-20-13(17(22)32)11-26-31(20)14-7-3-4-8-25-14;1-16-11-10(12(17-2)22-15(21-11)25-31(3,29)30)23-24-13-8(14(27)28)6-20-26(13)9-7-18-4-5-19-9/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3,(H2,28,40)(H2,29,30,31,32,33,39);3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H2,27,37)(H,31,32);2-9,12H,10H2,1H3,(H,30,36)(H3,27,29,32);3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,22,32)(H2,23,33)(H,24,27);4-7H,1-3H3,(H,27,28)(H3,16,17,21,22,25)/b35-34+;2*34-33+;29-28+;24-23+
InChIKeyNTZNXKULNXXYPD-WRZJIYJBSA-N
XLogP17.12
TPSA865.20 Ų
H-Bond Donors15
H-Bond Acceptors57
Rotatable Bonds36
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002468.65
LogP ≤ 517.12
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate with MolForge

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Related Compounds

3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzamide;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoic acid;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-2-carboxamide;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(1H-imidazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 157053137
CID 158256040
CID 158256040
4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-3-(carboxymethyl)-4-cyanopyrazol-1-yl]benzoic acid;bis(4-[5-[[3-acetamido-5-[bis(carboxymethyl)amino]pyrazin-2-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzoic acid);2-(N-[6-acetamido-5-[[4-cyano-1-(4,5-dicyano-2-isocyanophenyl)-3-methylpyrazol-5-yl]diazenyl]pyrazin-2-yl]-3-carboxyanilino)-1,3-benzothiazole-6-carboxylic acid;1-[6-acetamido-5-[[4-cyano-3-methyl-1-(4-sulfophenyl)pyrazol-5-yl]diazenyl]pyrazin-2-yl]piperidine-3-carboxylic acid
CID 159671245
1-(1,3-benzothiazol-2-yl)-5-[[6-(dimethylamino)-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;N-[4,6-diamino-5-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-2-pyridinyl]acetamide;N-[2,6-diamino-5-[[4-cyano-1-(1-methylimidazol-2-yl)pyrazol-5-yl]diazenyl]pyrimidin-4-yl]acetamide;4-methyl-2,6-bis(methylamino)-5-[(4-methylsulfonyl-1-pyridazin-3-ylpyrazol-5-yl)diazenyl]pyridine-3-carboxylic acid
CID 159673363
benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide
CID 159765314
1-(1,3-Benzothiazol-2-yl)-5-[[4-(methylamino)-2,6-dipyrrolidin-1-ylpyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-bis(methylamino)-6-(pyrimidin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile;methyl 5-[[2-acetamido-4-anilino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate;1-methyl-5-[[4-methyl-2-(pyridin-2-ylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]pyrazole-4-carboxamide
CID 160620744
4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate
CID 161181525
5-[[4-anilino-2-(dimethylamino)-1,3-thiazol-5-yl]diazenyl]-3-methyl-1-pyrimidin-2-ylpyrazole-4-carbonitrile;N-[5-[[1-(1,3-benzothiazol-2-yl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-2-(dimethylamino)-1,3-thiazol-4-yl]acetamide;N-[5-[(4-cyano-1-methylpyrazol-5-yl)diazenyl]-4-(methylamino)-1,3-thiazol-2-yl]acetamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-(dimethylsulfamoylamino)-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazole;methyl 5-[[2-(dimethylamino)-4-(pyridin-2-ylamino)-1,3-thiazol-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylate
CID 161458404
7-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-(4-phenylmethoxycarbonylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 172558562

Frequently Asked Questions

What is the IUPAC name of 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 159884827) is 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate is CC(=O)Nc1nc(N2CCCCC2)nc(Nc2ccncc2)c1/N=N/c1c(C(N)=O)c(C)nn1-c1ccccc1.CNc1nc(N2CCCC2)c(C(N)=O)c(C)c1/N=N/c1c(C(N)=O)cnn1-c1ccccn1.CNc1nc(NS(C)(=O)=O)nc(NC)c1/N=N/c1c(C(=O)O)cnn1-c1cnccn1.COC(=O)c1c(N2CCCC2)nc(Nc2ccccc2)c(/N=N/c2c(C(N)=O)cnn2-c2ccncn2)c1C.Cc1cc(N)nc(Nc2ccc3c(c2)CC(=O)N3)c1/N=N/c1c(C#N)cnn1-c1nc2ccccc2s1.
What is the InChIKey of 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is NTZNXKULNXXYPD-WRZJIYJBSA-N. The full InChI is InChI=1S/C27H29N11O2.C26H26N10O3.C25H18N10OS.C21H24N10O2.C15H17N11O4S/c1-17-21(23(28)40)26(38(36-17)20-9-5-3-6-10-20)35-34-22-24(30-18(2)39)32-27(37-15-7-4-8-16-37)33-25(22)31-19-11-13-29-14-12-19;1-16-20(26(38)39-2)25(35-12-6-7-13-35)32-23(31-17-8-4-3-5-9-17)21(16)33-34-24-18(22(27)37)14-30-36(24)19-10-11-28-15-29-19;1-13-8-20(27)32-23(29-16-6-7-17-14(9-16)10-21(36)30-17)22(13)33-34-24-15(11-26)12-28-35(24)25-31-18-4-2-3-5-19(18)37-25;1-12-15(18(23)33)21(30-9-5-6-10-30)27-19(24-2)16(12)28-29-20-13(17(22)32)11-26-31(20)14-7-3-4-8-25-14;1-16-11-10(12(17-2)22-15(21-11)25-31(3,29)30)23-24-13-8(14(27)28)6-20-26(13)9-7-18-4-5-19-9/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3,(H2,28,40)(H2,29,30,31,32,33,39);3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H2,27,37)(H,31,32);2-9,12H,10H2,1H3,(H,30,36)(H3,27,29,32);3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,22,32)(H2,23,33)(H,24,27);4-7H,1-3H3,(H,27,28)(H3,16,17,21,22,25)/b35-34+;2*34-33+;29-28+;24-23+.
What are the key properties of 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate?
5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 2468.65 g/mol, XLogP of 17.12, 36 rotatable bonds, 15 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-acetamido-2-piperidin-1-yl-6-(pyridin-4-ylamino)pyrimidin-5-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[[6-amino-4-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-3-pyridinyl]diazenyl]-1-(1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile;5-[(4-carbamoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-pyrrolidin-1-ylpyridine-3-carboxamide;5-[[2-(methanesulfonamido)-4,6-bis(methylamino)pyrimidin-5-yl]diazenyl]-1-pyrazin-2-ylpyrazole-4-carboxylic acid;methyl 6-anilino-5-[(4-carbamoyl-1-pyrimidin-4-ylpyrazol-5-yl)diazenyl]-4-methyl-2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 159884827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).