1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol

C129H134N28O14 — CID 161468351

IUPAC1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol
SMILESCC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CC(=O)NCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCCNC(C)=O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCNC(C)=O)c1-c1ccccc1.Nc1nccc(C2=CC(C(=O)NCc3ccccc3)=C(c3ccccc3)C2)n1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1
InChIInChI=1S/C24H26N4O.C23H20N4O.C22H25N5O3.C21H23N5O3.C20H21N5O3.C19H19N5O3/c25-23(17-29)22-15-20(16-24(22)28-12-10-26-11-13-28)19-8-9-27-21(14-19)7-6-18-4-2-1-3-5-18;24-23-25-12-11-21(27-23)18-13-19(17-9-5-2-6-10-17)20(14-18)22(28)26-15-16-7-3-1-4-8-16;1-3-30-21(29)17-14-19(18-10-12-25-22(23)26-18)27(13-7-11-24-15(2)28)20(17)16-8-5-4-6-9-16;1-3-29-20(28)16-13-18(17-9-10-24-21(22)25-17)26(12-11-23-14(2)27)19(16)15-7-5-4-6-8-15;1-13(26)22-9-5-11-25-17(16-8-10-23-20(21)24-16)12-15(19(27)28)18(25)14-6-3-2-4-7-14;1-12(25)21-9-10-24-16(15-7-8-22-19(20)23-15)11-14(18(26)27)17(24)13-5-3-2-4-6-13/h1-9,14-15,25-26,29H,10-13,16-17H2;1-12,14H,13,15H2,(H,26,28)(H2,24,25,27);4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,24,28)(H2,23,25,26);4-10,13H,3,11-12H2,1-2H3,(H,23,27)(H2,22,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24);2-8,11H,9-10H2,1H3,(H,21,25)(H,26,27)(H2,20,22,23)/b7-6+,25-23+;;;;;
InChIKeyWCSVCNBHZDMSJP-RWYQXADASA-N
MW2300.67 g/mol
LogP16.68
Rot. Bonds39

About 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol

1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol (PubChem CID 161468351) has the molecular formula C129H134N28O14 and a molecular weight of 2300.67 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol
PubChem CID161468351
Molecular FormulaC129H134N28O14
Molecular Weight2300.67 g/mol
Exact Mass2299.06
IUPAC Name1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol
SMILESCC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CC(=O)NCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCCNC(C)=O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCNC(C)=O)c1-c1ccccc1.Nc1nccc(C2=CC(C(=O)NCc3ccccc3)=C(c3ccccc3)C2)n1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1
InChIInChI=1S/C24H26N4O.C23H20N4O.C22H25N5O3.C21H23N5O3.C20H21N5O3.C19H19N5O3/c25-23(17-29)22-15-20(16-24(22)28-12-10-26-11-13-28)19-8-9-27-21(14-19)7-6-18-4-2-1-3-5-18;24-23-25-12-11-21(27-23)18-13-19(17-9-5-2-6-10-17)20(14-18)22(28)26-15-16-7-3-1-4-8-16;1-3-30-21(29)17-14-19(18-10-12-25-22(23)26-18)27(13-7-11-24-15(2)28)20(17)16-8-5-4-6-9-16;1-3-29-20(28)16-13-18(17-9-10-24-21(22)25-17)26(12-11-23-14(2)27)19(16)15-7-5-4-6-8-15;1-13(26)22-9-5-11-25-17(16-8-10-23-20(21)24-16)12-15(19(27)28)18(25)14-6-3-2-4-7-14;1-12(25)21-9-10-24-16(15-7-8-22-19(20)23-15)11-14(18(26)27)17(24)13-5-3-2-4-6-13/h1-9,14-15,25-26,29H,10-13,16-17H2;1-12,14H,13,15H2,(H,26,28)(H2,24,25,27);4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,24,28)(H2,23,25,26);4-10,13H,3,11-12H2,1-2H3,(H,23,27)(H2,22,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24);2-8,11H,9-10H2,1H3,(H,21,25)(H,26,27)(H2,20,22,23)/b7-6+,25-23+;;;;;
InChIKeyWCSVCNBHZDMSJP-RWYQXADASA-N
XLogP16.68
TPSA623.66 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002300.67
LogP ≤ 516.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol with MolForge

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Related Compounds

(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-20-(2-oxopropyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 177650756
(17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 177651275
(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[2-[2-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 177651505
(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 177652069
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
CID 159505469
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;methane;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 161083235
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 161816300
[3-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol;[3-[2-(3-ethoxypropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxamide;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 161864785
2-(4-amino-1,2,5-oxadiazol-3-yl)-4-phenyl-1-propan-2-ylimidazo[4,5-c]pyridine-7-carboxylic acid;N'-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-phenyl-1-propan-2-ylimidazo[4,5-c]pyridin-7-yl]propane-1,3-diamine;tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-4-phenylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-phenyl-1-propan-2-ylimidazo[4,5-c]pyridin-7-yl]carbamate
CID 91172834
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(3-methylimidazol-4-yl)-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide;6-methyl-2-(3-methylimidazol-4-yl)-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 157227516
Ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxylate;ethyl 6-(cyclohexylmethyl)-5-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylate
CID 157324793
5-acetyl-N,N-dimethylpyridine-2-carboxamide;4-[[[4-(6-acetyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide;4-tert-butylmorpholine;6-(dimethylcarbamoyl)pyridine-3-carboxylic acid;dimethyl pyridine-2,5-dicarboxylate;N,N,2-trimethylpropan-2-amine
CID 157400309

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol?
The IUPAC name of 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol (CID 161468351) is 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol.
What is the SMILES notation for 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol?
The canonical SMILES for 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol is CC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CC(=O)NCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCCNC(C)=O)c1-c1ccccc1.CCOC(=O)c1cc(-c2ccnc(N)n2)n(CCNC(C)=O)c1-c1ccccc1.Nc1nccc(C2=CC(C(=O)NCc3ccccc3)=C(c3ccccc3)C2)n1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1.
What is the InChIKey of 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol?
The InChIKey is WCSVCNBHZDMSJP-RWYQXADASA-N. The full InChI is InChI=1S/C24H26N4O.C23H20N4O.C22H25N5O3.C21H23N5O3.C20H21N5O3.C19H19N5O3/c25-23(17-29)22-15-20(16-24(22)28-12-10-26-11-13-28)19-8-9-27-21(14-19)7-6-18-4-2-1-3-5-18;24-23-25-12-11-21(27-23)18-13-19(17-9-5-2-6-10-17)20(14-18)22(28)26-15-16-7-3-1-4-8-16;1-3-30-21(29)17-14-19(18-10-12-25-22(23)26-18)27(13-7-11-24-15(2)28)20(17)16-8-5-4-6-9-16;1-3-29-20(28)16-13-18(17-9-10-24-21(22)25-17)26(12-11-23-14(2)27)19(16)15-7-5-4-6-8-15;1-13(26)22-9-5-11-25-17(16-8-10-23-20(21)24-16)12-15(19(27)28)18(25)14-6-3-2-4-7-14;1-12(25)21-9-10-24-16(15-7-8-22-19(20)23-15)11-14(18(26)27)17(24)13-5-3-2-4-6-13/h1-9,14-15,25-26,29H,10-13,16-17H2;1-12,14H,13,15H2,(H,26,28)(H2,24,25,27);4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,24,28)(H2,23,25,26);4-10,13H,3,11-12H2,1-2H3,(H,23,27)(H2,22,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24);2-8,11H,9-10H2,1H3,(H,21,25)(H,26,27)(H2,20,22,23)/b7-6+,25-23+;;;;;.
What are the key properties of 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol?
1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol has a molecular weight of 2300.67 g/mol, XLogP of 16.68, 39 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;4-(2-aminopyrimidin-4-yl)-N-benzyl-2-phenylcyclopenta-1,4-diene-1-carboxamide;ethyl 1-(2-acetamidoethyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;ethyl 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylate;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol is sourced from PubChem (CID 161468351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).