3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C88H87N20O6+ — CID 162006726

IUPAC3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESC[N+]1=CC(c2ccc3c(N[C@H]4CCNC4)nc(-c4ccccc4O)nc3c2)C=N1.Cc1ccc(O)c(-c2nc(NC3(C(=O)O)CCNC3)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(NC3CNC[C@H]3c3ccccc3)c3ccccc3n2)c1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C25H24N4O.C22H22N6O.C21H20N6O.C20H20N4O3/c1-16-11-12-23(30)19(13-16)25-27-21-10-6-5-9-18(21)24(29-25)28-22-15-26-14-20(22)17-7-3-2-4-8-17;1-28-13-15(11-24-28)14-6-7-17-19(10-14)26-22(18-4-2-3-5-20(18)29)27-21(17)25-16-8-9-23-12-16;28-19-4-2-1-3-17(19)21-26-18-9-13(14-10-23-24-11-14)5-6-16(18)20(27-21)25-15-7-8-22-12-15;1-12-6-7-16(25)14(10-12)17-22-15-5-3-2-4-13(15)18(23-17)24-20(19(26)27)8-9-21-11-20/h2-13,20,22,26,30H,14-15H2,1H3,(H,27,28,29);2-7,10-11,13,15-16,23H,8-9,12H2,1H3,(H-,25,26,27,29);1-6,9-11,15,22,28H,7-8,12H2,(H,23,24)(H,25,26,27);2-7,10,21,25H,8-9,11H2,1H3,(H,26,27)(H,22,23,24)/p+1/t20-,22?;15?,16-;15-;/m000./s1
InChIKeyQCTBOHQWRYNYIX-RHBWHDIESA-O
MW1520.80 g/mol
LogP12.76
Rot. Bonds16

About 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 162006726) has the molecular formula C88H87N20O6+ and a molecular weight of 1520.80 g/mol. Its IUPAC name is 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID162006726
Molecular FormulaC88H87N20O6+
Molecular Weight1520.80 g/mol
Exact Mass1519.71
IUPAC Name3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESC[N+]1=CC(c2ccc3c(N[C@H]4CCNC4)nc(-c4ccccc4O)nc3c2)C=N1.Cc1ccc(O)c(-c2nc(NC3(C(=O)O)CCNC3)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(NC3CNC[C@H]3c3ccccc3)c3ccccc3n2)c1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C25H24N4O.C22H22N6O.C21H20N6O.C20H20N4O3/c1-16-11-12-23(30)19(13-16)25-27-21-10-6-5-9-18(21)24(29-25)28-22-15-26-14-20(22)17-7-3-2-4-8-17;1-28-13-15(11-24-28)14-6-7-17-19(10-14)26-22(18-4-2-3-5-20(18)29)27-21(17)25-16-8-9-23-12-16;28-19-4-2-1-3-17(19)21-26-18-9-13(14-10-23-24-11-14)5-6-16(18)20(27-21)25-15-7-8-22-12-15;1-12-6-7-16(25)14(10-12)17-22-15-5-3-2-4-13(15)18(23-17)24-20(19(26)27)8-9-21-11-20/h2-13,20,22,26,30H,14-15H2,1H3,(H,27,28,29);2-7,10-11,13,15-16,23H,8-9,12H2,1H3,(H-,25,26,27,29);1-6,9-11,15,22,28H,7-8,12H2,(H,23,24)(H,25,26,27);2-7,10,21,25H,8-9,11H2,1H3,(H,26,27)(H,22,23,24)/p+1/t20-,22?;15?,16-;15-;/m000./s1
InChIKeyQCTBOHQWRYNYIX-RHBWHDIESA-O
XLogP12.76
TPSA361.63 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001520.80
LogP ≤ 512.76
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol with MolForge

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Related Compounds

5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;4-(7-amino-5-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylphenol;5-(7-amino-3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid;3-(1H-indazol-5-yl)-5-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1H-pyrrol-3-yl)-5-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157194848
1,3-dimethyl-5-(2,3,4,5-tetramethylphenyl)-1,2,4-triazole;1,5-dimethyl-3-(2,3,4,5-tetramethylphenyl)-1,2,4-triazole;1,4,5,6,7,8-hexamethyl-3-(2,3,4,5-tetramethylphenyl)isoquinoline;3,4,5,6,7,8-hexamethyl-1-(2,3,4,5-tetramethylphenyl)isoquinoline;3,4,5,6,7,8-hexamethyl-2-(2,3,4,5-tetramethylphenyl)quinoline;2-(methyliminomethyl)phenol;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;2,3,4,5-tetramethyl-6-(2,3,4,5-tetramethylphenyl)pyridine;1,2,5-trimethyl-4-(2,3,4,5-tetramethylphenyl)imidazole;1,4,5-trimethyl-2-(2,3,4,5-tetramethylphenyl)imidazole
CID 157217474
methyl (2R,4S)-4-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
CID 157329146
4-tert-butyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;methyl (2S,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;4-propan-2-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
CID 159000430
2-[4-[[(2R)-2-aminobutyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-aminobutyl]amino]-5-fluoropyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-aminobutyl]amino]-5-phenylpyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-aminobutyl]amino]-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-amino-4-methylpentyl]amino]quinazolin-2-yl]-4-methylphenol
CID 159143875
2-[4-[[(2R)-2-aminobutyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-aminobutyl]amino]-5-fluoropyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-aminobutyl]amino]-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-4-methylphenol;2-[4-[[(2R)-2-amino-4-methylpentyl]amino]quinazolin-2-yl]-4-methylphenol
CID 160205088
methyl (2R,4S)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;methyl (2R,4R)-4-[[2-(2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-2-carboxylate;4-methyl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-phenyl-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
CID 160278137
4-[[2-(2-hydroxyphenyl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid
CID 135921466

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 162006726) is 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is C[N+]1=CC(c2ccc3c(N[C@H]4CCNC4)nc(-c4ccccc4O)nc3c2)C=N1.Cc1ccc(O)c(-c2nc(NC3(C(=O)O)CCNC3)c3ccccc3n2)c1.Cc1ccc(O)c(-c2nc(NC3CNC[C@H]3c3ccccc3)c3ccccc3n2)c1.Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2ccc(-c3cn[nH]c3)cc2n1.
What is the InChIKey of 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is QCTBOHQWRYNYIX-RHBWHDIESA-O. The full InChI is InChI=1S/C25H24N4O.C22H22N6O.C21H20N6O.C20H20N4O3/c1-16-11-12-23(30)19(13-16)25-27-21-10-6-5-9-18(21)24(29-25)28-22-15-26-14-20(22)17-7-3-2-4-8-17;1-28-13-15(11-24-28)14-6-7-17-19(10-14)26-22(18-4-2-3-5-20(18)29)27-21(17)25-16-8-9-23-12-16;28-19-4-2-1-3-17(19)21-26-18-9-13(14-10-23-24-11-14)5-6-16(18)20(27-21)25-15-7-8-22-12-15;1-12-6-7-16(25)14(10-12)17-22-15-5-3-2-4-13(15)18(23-17)24-20(19(26)27)8-9-21-11-20/h2-13,20,22,26,30H,14-15H2,1H3,(H,27,28,29);2-7,10-11,13,15-16,23H,8-9,12H2,1H3,(H-,25,26,27,29);1-6,9-11,15,22,28H,7-8,12H2,(H,23,24)(H,25,26,27);2-7,10,21,25H,8-9,11H2,1H3,(H,26,27)(H,22,23,24)/p+1/t20-,22?;15?,16-;15-;/m000./s1.
What are the key properties of 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 1520.80 g/mol, XLogP of 12.76, 16 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxy-5-methylphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylic acid;4-methyl-2-[4-[[(4R)-4-phenylpyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1-methyl-4H-pyrazol-1-ium-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[7-(1H-pyrazol-4-yl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 162006726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).