3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline

C158H185ClN30O22 — CID 157317099

IUPAC3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline
SMILESCOC(=O)c1cc(/C=C/c2cnc(Cl)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1.Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C28H35N5O4.C27H33N5O4.C27H31N5O4.C26H31N5O4.C25H27N5O3.C15H13ClN2O3.C10H15N3/c1-36-20-27(35)23-15-21(16-26(17-23)37-2)3-4-22-18-29-28(30-19-22)31-24-5-7-25(8-6-24)33-11-9-32(10-12-33)13-14-34;2*1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33;1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32;1-32-23-14-18(13-20(15-23)24(31)33-2)3-4-19-16-27-25(28-17-19)29-21-5-7-22(8-6-21)30-11-9-26-10-12-30;1-20-13-6-10(5-12(7-13)14(19)21-2)3-4-11-8-17-15(16)18-9-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h5-8,15-19,34H,3-4,9-14,20H2,1-2H3,(H,29,30,31);5-8,15-19,33H,3-4,9-14H2,1-2H3,(H,28,29,30);3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30);4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29);3-8,13-17,26H,9-12H2,1-2H3,(H,27,28,29);3-9H,1-2H3;1-4,12H,5-8,11H2/b;;4-3+;;2*4-3+;
InChIKeyBDSOKSXHXMHNKF-RVMQOOEISA-N
MW2891.86 g/mol
LogP19.37
Rot. Bonds53

About 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline

3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline (PubChem CID 157317099) has the molecular formula C158H185ClN30O22 and a molecular weight of 2891.86 g/mol. Its IUPAC name is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline.

Molecular Properties

Compound Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline
PubChem CID157317099
Molecular FormulaC158H185ClN30O22
Molecular Weight2891.86 g/mol
Exact Mass2889.40
IUPAC Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline
SMILESCOC(=O)c1cc(/C=C/c2cnc(Cl)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1.Nc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C28H35N5O4.C27H33N5O4.C27H31N5O4.C26H31N5O4.C25H27N5O3.C15H13ClN2O3.C10H15N3/c1-36-20-27(35)23-15-21(16-26(17-23)37-2)3-4-22-18-29-28(30-19-22)31-24-5-7-25(8-6-24)33-11-9-32(10-12-33)13-14-34;2*1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33;1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32;1-32-23-14-18(13-20(15-23)24(31)33-2)3-4-19-16-27-25(28-17-19)29-21-5-7-22(8-6-21)30-11-9-26-10-12-30;1-20-13-6-10(5-12(7-13)14(19)21-2)3-4-11-8-17-15(16)18-9-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h5-8,15-19,34H,3-4,9-14,20H2,1-2H3,(H,29,30,31);5-8,15-19,33H,3-4,9-14H2,1-2H3,(H,28,29,30);3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30);4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29);3-8,13-17,26H,9-12H2,1-2H3,(H,27,28,29);3-9H,1-2H3;1-4,12H,5-8,11H2/b;;4-3+;;2*4-3+;
InChIKeyBDSOKSXHXMHNKF-RVMQOOEISA-N
XLogP19.37
TPSA602.41 Ų
H-Bond Donors13
H-Bond Acceptors51
Rotatable Bonds53
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002891.86
LogP ≤ 519.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
CID 123373229
1-[3-[2-[2-[4-(4-Ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]-2-methoxyethanone
CID 148165101
1-[3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
CID 158232623
methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
CID 163509355
3-(2-(2-(4-(4-(2-Hydroxyethyl)piperazin-1-yl)phenylamino)pyrimidin-5-yl)ethyl)-5-methoxybenzoic acid
CID 90419077
3-(2-(2-(4-(4-Ethylpiperazin-1-yl)phenylamino)pyrimidin-5-yl)ethyl)-5-methoxybenzoic acid
CID 90419101
Methyl 3-(2-(2-(4-(4-(2-hydroxyethyl)piperazin-1-yl)phenylamino)pyrimidin-5-yl)ethyl)-5-methoxybenzoate
CID 90419141
3-[2-[2-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid
CID 90419154
(E)-methyl 3-(2-(2-(4-(4-(2-hydroxyethyl)piperazin-1-yl)phenylamino)pyrimidin-5-yl)vinyl)-5-methoxybenzoate
CID 90435342
Methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 123631996
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid
CID 141415857
1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone
CID 147059488

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline?
The IUPAC name of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline (CID 157317099) is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline.
What is the SMILES notation for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline?
The canonical SMILES for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline is COC(=O)c1cc(/C=C/c2cnc(Cl)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(OC)c1.COC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.COc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1.Nc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline?
The InChIKey is BDSOKSXHXMHNKF-RVMQOOEISA-N. The full InChI is InChI=1S/C28H35N5O4.C27H33N5O4.C27H31N5O4.C26H31N5O4.C25H27N5O3.C15H13ClN2O3.C10H15N3/c1-36-20-27(35)23-15-21(16-26(17-23)37-2)3-4-22-18-29-28(30-19-22)31-24-5-7-25(8-6-24)33-11-9-32(10-12-33)13-14-34;2*1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33;1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32;1-32-23-14-18(13-20(15-23)24(31)33-2)3-4-19-16-27-25(28-17-19)29-21-5-7-22(8-6-21)30-11-9-26-10-12-30;1-20-13-6-10(5-12(7-13)14(19)21-2)3-4-11-8-17-15(16)18-9-11;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h5-8,15-19,34H,3-4,9-14,20H2,1-2H3,(H,29,30,31);5-8,15-19,33H,3-4,9-14H2,1-2H3,(H,28,29,30);3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30);4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29);3-8,13-17,26H,9-12H2,1-2H3,(H,27,28,29);3-9H,1-2H3;1-4,12H,5-8,11H2/b;;4-3+;;2*4-3+;.
What are the key properties of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline?
3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline has a molecular weight of 2891.86 g/mol, XLogP of 19.37, 53 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;methyl 3-[(E)-2-(2-chloropyrimidin-5-yl)ethenyl]-5-methoxybenzoate;methyl 3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoate;4-piperazin-1-ylaniline is sourced from PubChem (CID 157317099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).