4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide

C128H122Cl5N37O12 — CID 159046734

IUPAC4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide
SMILESCCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ncnc(Nc2ccccc2)n1.Cc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1.O=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1.O=C(NC(CO)c1ccccc1)c1cc(-c2ncnc(N3CCNCC3)n2)c[nH]1.O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2ncnc(Nc3ccccc3)n2)c[nH]1
InChIInChI=1S/C24H23ClN6O2.C23H21ClN6O2.C22H19ClN6O2.C21H21ClN6O2.C20H23N7O2.C18H15ClN6O2/c1-14-20(22-26-13-27-24(31-22)29-18-9-4-3-5-10-18)15(2)28-21(14)23(33)30-19(12-32)16-7-6-8-17(25)11-16;1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15;23-16-6-4-5-14(9-16)19(12-30)28-21(31)18-10-15(11-24-18)20-25-13-26-22(29-20)27-17-7-2-1-3-8-17;1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12;28-12-17(14-4-2-1-3-5-14)25-19(29)16-10-15(11-22-16)18-23-13-24-20(26-18)27-8-6-21-7-9-27;19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h3-11,13,19,28,32H,12H2,1-2H3,(H,30,33)(H,26,27,29,31);2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30);1-11,13,19,24,30H,12H2,(H,28,31)(H,25,26,27,29);3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28);1-5,10-11,13,17,21-22,28H,6-9,12H2,(H,25,29);1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24)/t3*19-;;;/m111.../s1
InChIKeyJWTFOCBFMZTSMY-ZFWNUNOGSA-N
MW2547.90 g/mol
LogP18.73
Rot. Bonds39

About 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide

4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide (PubChem CID 159046734) has the molecular formula C128H122Cl5N37O12 and a molecular weight of 2547.90 g/mol. Its IUPAC name is 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide
PubChem CID159046734
Molecular FormulaC128H122Cl5N37O12
Molecular Weight2547.90 g/mol
Exact Mass2543.85
IUPAC Name4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide
SMILESCCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ncnc(Nc2ccccc2)n1.Cc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1.O=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1.O=C(NC(CO)c1ccccc1)c1cc(-c2ncnc(N3CCNCC3)n2)c[nH]1.O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2ncnc(Nc3ccccc3)n2)c[nH]1
InChIInChI=1S/C24H23ClN6O2.C23H21ClN6O2.C22H19ClN6O2.C21H21ClN6O2.C20H23N7O2.C18H15ClN6O2/c1-14-20(22-26-13-27-24(31-22)29-18-9-4-3-5-10-18)15(2)28-21(14)23(33)30-19(12-32)16-7-6-8-17(25)11-16;1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15;23-16-6-4-5-14(9-16)19(12-30)28-21(31)18-10-15(11-24-18)20-25-13-26-22(29-20)27-17-7-2-1-3-8-17;1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12;28-12-17(14-4-2-1-3-5-14)25-19(29)16-10-15(11-22-16)18-23-13-24-20(26-18)27-8-6-21-7-9-27;19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h3-11,13,19,28,32H,12H2,1-2H3,(H,30,33)(H,26,27,29,31);2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30);1-11,13,19,24,30H,12H2,(H,28,31)(H,25,26,27,29);3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28);1-5,10-11,13,17,21-22,28H,6-9,12H2,(H,25,29);1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24)/t3*19-;;;/m111.../s1
InChIKeyJWTFOCBFMZTSMY-ZFWNUNOGSA-N
XLogP18.73
TPSA705.68 Ų
H-Bond Donors24
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.90
LogP ≤ 518.73
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1035

Analyze 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 157102078
4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
CID 158006311
8-chloro-2-[3-(1,1-difluoroethyl)phenyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-3-methylbutyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methylpropyl]-2-phenylisoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 160304952
4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(ethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 161391041
4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[4-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]-1,3,5-triazin-2-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[4-(3,3,3-trifluoropropylamino)-1,3,5-triazin-2-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 161523635
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
CID 10022815
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide
CID 10071034
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
CID 59767802
4-[8-amino-5-ethyl-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-(7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-(7-pyridin-2-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-methylpiperidine-1-carboxamide;N-[[4-[8-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 91532348
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879848
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879850
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-N-methyl-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
CID 142932784

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide (CID 159046734) is 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide is CCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ncnc(Nc2ccccc2)n1.Cc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1.O=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1.O=C(NC(CO)c1ccccc1)c1cc(-c2ncnc(N3CCNCC3)n2)c[nH]1.O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2ncnc(Nc3ccccc3)n2)c[nH]1.
What is the InChIKey of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JWTFOCBFMZTSMY-ZFWNUNOGSA-N. The full InChI is InChI=1S/C24H23ClN6O2.C23H21ClN6O2.C22H19ClN6O2.C21H21ClN6O2.C20H23N7O2.C18H15ClN6O2/c1-14-20(22-26-13-27-24(31-22)29-18-9-4-3-5-10-18)15(2)28-21(14)23(33)30-19(12-32)16-7-6-8-17(25)11-16;1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15;23-16-6-4-5-14(9-16)19(12-30)28-21(31)18-10-15(11-24-18)20-25-13-26-22(29-20)27-17-7-2-1-3-8-17;1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12;28-12-17(14-4-2-1-3-5-14)25-19(29)16-10-15(11-22-16)18-23-13-24-20(26-18)27-8-6-21-7-9-27;19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h3-11,13,19,28,32H,12H2,1-2H3,(H,30,33)(H,26,27,29,31);2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30);1-11,13,19,24,30H,12H2,(H,28,31)(H,25,26,27,29);3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28);1-5,10-11,13,17,21-22,28H,6-9,12H2,(H,25,29);1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24)/t3*19-;;;/m111.../s1.
What are the key properties of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide?
4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 2547.90 g/mol, XLogP of 18.73, 39 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide;4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;N-(2-hydroxy-1-phenylethyl)-4-(4-piperazin-1-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 159046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).