1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide

C91H97N19O5 — CID 161073493

IUPAC1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.NC(=O)C1=C(N2CCNCC2)CC(c2ccnc(-c3cnc4ccccc4c3)c2)=C1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1.[H]/N=C(\N)C1=C(N2CCNCC2)CC=C1c1ccnc(CCc2ccccc2)c1
InChIInChI=1S/C24H23N5O.C24H26N4O.C23H27N5.C20H21N5O3/c25-24(30)20-12-18(14-23(20)29-9-7-26-8-10-29)16-5-6-27-22(13-16)19-11-17-3-1-2-4-21(17)28-15-19;25-23(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)22-20(8-9-21(22)28-14-12-26-13-15-28)18-10-11-27-19(16-18)7-6-17-4-2-1-3-5-17;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/h1-6,11-13,15,26H,7-10,14H2,(H2,25,30);1-9,14-15,25-26,29H,10-13,16-17H2;1-5,8,10-11,16,26H,6-7,9,12-15H2,(H3,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24)/b;7-6+,25-23+;;
InChIKeyUEYSAEFGCZXOKO-NJUUDPCPSA-N
MW1536.90 g/mol
LogP11.11
Rot. Bonds23

About 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide

1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide (PubChem CID 161073493) has the molecular formula C91H97N19O5 and a molecular weight of 1536.90 g/mol. Its IUPAC name is 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide
PubChem CID161073493
Molecular FormulaC91H97N19O5
Molecular Weight1536.90 g/mol
Exact Mass1535.79
IUPAC Name1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide
SMILESCC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.NC(=O)C1=C(N2CCNCC2)CC(c2ccnc(-c3cnc4ccccc4c3)c2)=C1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1.[H]/N=C(\N)C1=C(N2CCNCC2)CC=C1c1ccnc(CCc2ccccc2)c1
InChIInChI=1S/C24H23N5O.C24H26N4O.C23H27N5.C20H21N5O3/c25-24(30)20-12-18(14-23(20)29-9-7-26-8-10-29)16-5-6-27-22(13-16)19-11-17-3-1-2-4-21(17)28-15-19;25-23(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)22-20(8-9-21(22)28-14-12-26-13-15-28)18-10-11-27-19(16-18)7-6-17-4-2-1-3-5-17;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/h1-6,11-13,15,26H,7-10,14H2,(H2,25,30);1-9,14-15,25-26,29H,10-13,16-17H2;1-5,8,10-11,16,26H,6-7,9,12-15H2,(H3,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24)/b;7-6+,25-23+;;
InChIKeyUEYSAEFGCZXOKO-NJUUDPCPSA-N
XLogP11.11
TPSA357.54 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001536.90
LogP ≤ 511.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide 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-[[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
3-Methyl-4-(2-morpholino-5-(pyrimidin-5-yl)pyridin-4-ylamino)-2-(pyridin-2-yl)quinoline-8-carboxylic acid
CID 66632293
Pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid
CID 69475639
2-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylic acid;quinolin-2-ylmethanamine
CID 69938316
2-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylic acid;quinolin-4-ylmethanamine
CID 69938407
5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
CID 88502599
5-[[[1-[4-[(2,4-Dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid
CID 130363955
5-[[1-Cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]amino]-6-phenyl-2-quinolin-6-ylpyridine-3-carboxylic acid
CID 140534261
4-[[3-[(2-Piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638661
4-[[2-(Dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788361

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide?
The IUPAC name of 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide (CID 161073493) is 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide.
What is the SMILES notation for 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide?
The canonical SMILES for 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide is CC(=O)NCCCn1c(-c2ccnc(N)n2)cc(C(=O)O)c1-c1ccccc1.NC(=O)C1=C(N2CCNCC2)CC(c2ccnc(-c3cnc4ccccc4c3)c2)=C1.[H]/N=C(\CO)C1=C(N2CCNCC2)CC(c2ccnc(/C=C/c3ccccc3)c2)=C1.[H]/N=C(\N)C1=C(N2CCNCC2)CC=C1c1ccnc(CCc2ccccc2)c1.
What is the InChIKey of 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide?
The InChIKey is UEYSAEFGCZXOKO-NJUUDPCPSA-N. The full InChI is InChI=1S/C24H23N5O.C24H26N4O.C23H27N5.C20H21N5O3/c25-24(30)20-12-18(14-23(20)29-9-7-26-8-10-29)16-5-6-27-22(13-16)19-11-17-3-1-2-4-21(17)28-15-19;25-23(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)22-20(8-9-21(22)28-14-12-26-13-15-28)18-10-11-27-19(16-18)7-6-17-4-2-1-3-5-17;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/h1-6,11-13,15,26H,7-10,14H2,(H2,25,30);1-9,14-15,25-26,29H,10-13,16-17H2;1-5,8,10-11,16,26H,6-7,9,12-15H2,(H3,24,25);2-4,6-8,10,12H,5,9,11H2,1H3,(H,22,26)(H,27,28)(H2,21,23,24)/b;7-6+,25-23+;;.
What are the key properties of 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide?
1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide has a molecular weight of 1536.90 g/mol, XLogP of 11.11, 23 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamidopropyl)-5-(2-aminopyrimidin-4-yl)-2-phenylpyrrole-3-carboxylic acid;2-imino-2-[4-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-dien-1-yl]ethanol;5-[2-(2-phenylethyl)-4-pyridinyl]-2-piperazin-1-ylcyclopenta-1,4-diene-1-carboximidamide;2-piperazin-1-yl-4-(2-quinolin-3-yl-4-pyridinyl)cyclopenta-1,4-diene-1-carboxamide is sourced from PubChem (CID 161073493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).