N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

C110H126Cl3N29O11 — CID 157094977

IUPACN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(O)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3nc[nH]c23)c1.CCCN1CCN(c2ccc(N)cc2)CC1.Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C32H38N8O3.C27H30N8O2.C19H18ClN5O3.C13H21N3.C10H10Cl2N4O.C9H9NO2/c1-3-15-38-16-18-39(19-17-38)25-13-11-23(12-14-25)35-32-36-30-29(33-22-40(30)28-10-5-6-20-42-28)31(37-32)43-26-9-7-8-24(21-26)34-27(41)4-2;1-3-12-34-13-15-35(16-14-34)21-10-8-19(9-11-21)31-27-32-25-24(28-18-29-25)26(33-27)37-22-7-5-6-20(17-22)30-23(36)4-2;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13;11-8-7-9(15-10(12)14-8)16(5-13-7)6-3-1-2-4-17-6;1-2-9(12)10-7-4-3-5-8(11)6-7/h4,7-9,11-14,21-22,28H,2-3,5-6,10,15-20H2,1H3,(H,34,41)(H,35,36,37);4-11,17-18H,2-3,12-16H2,1H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6H,2,7-11,14H2,1H3;5-6H,1-4H2;2-6,11H,1H2,(H,10,12)
InChIKeyAFCHQYAFUOHFHX-UHFFFAOYSA-N
MW2136.77 g/mol
LogP20.51
Rot. Bonds30

About N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157094977) has the molecular formula C110H126Cl3N29O11 and a molecular weight of 2136.77 g/mol. Its IUPAC name is N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
PubChem CID157094977
Molecular FormulaC110H126Cl3N29O11
Molecular Weight2136.77 g/mol
Exact Mass2133.93
IUPAC NameN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(O)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3nc[nH]c23)c1.CCCN1CCN(c2ccc(N)cc2)CC1.Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C32H38N8O3.C27H30N8O2.C19H18ClN5O3.C13H21N3.C10H10Cl2N4O.C9H9NO2/c1-3-15-38-16-18-39(19-17-38)25-13-11-23(12-14-25)35-32-36-30-29(33-22-40(30)28-10-5-6-20-42-28)31(37-32)43-26-9-7-8-24(21-26)34-27(41)4-2;1-3-12-34-13-15-35(16-14-34)21-10-8-19(9-11-21)31-27-32-25-24(28-18-29-25)26(33-27)37-22-7-5-6-20(17-22)30-23(36)4-2;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13;11-8-7-9(15-10(12)14-8)16(5-13-7)6-3-1-2-4-17-6;1-2-9(12)10-7-4-3-5-8(11)6-7/h4,7-9,11-14,21-22,28H,2-3,5-6,10,15-20H2,1H3,(H,34,41)(H,35,36,37);4-11,17-18H,2-3,12-16H2,1H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6H,2,7-11,14H2,1H3;5-6H,1-4H2;2-6,11H,1H2,(H,10,12)
InChIKeyAFCHQYAFUOHFHX-UHFFFAOYSA-N
XLogP20.51
TPSA446.79 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.77
LogP ≤ 520.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[2-[4-[2-methoxyethyl-[(3S)-pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
CID 117799301
N-[3-[2-[4-[2-methoxyethyl(pyrrolidin-3-yl)amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
CID 117799305
N-(3-(2-(4-(4-(2-methoxyethyl)piperazin-1-yl)phenylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yloxy)phenyl)acrylamide
CID 117815601
N-(3-(2-(4-((S)-1-(2-methoxyethyl)pyrrolidin-3-ylamino)phenylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yloxy)phenyl)acrylamide
CID 118060482
N-[3-[2-[4-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
CID 118060484
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;methane;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine
CID 157204491
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne
CID 157378100
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;[4-[3-(prop-2-enoylamino)phenoxy]-2-[4-(4-propylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 157493901
2-chloro-6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(oxan-4-yl)purine;2,6-dichloro-9-(oxan-4-yl)purine;2-(difluoromethyl)-4-methoxy-1H-benzimidazole;4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(oxan-4-yl)purin-2-yl]morpholine
CID 157540693
[4-[2-chloro-6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]purin-9-yl]piperidin-1-yl]-methylborinic acid;[4-(2,6-dichloropurin-9-yl)piperidin-1-yl]-methylborinic acid;2-(difluoromethyl)-4-methoxy-1H-benzimidazole;[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-methylborinic acid;4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-piperidin-4-ylpurin-2-yl]morpholine
CID 157692338
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;methane;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1,4-diamine;N-[3-[9-(oxan-2-yl)-2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[[(3S)-1-propylpyrrolidin-3-yl]methyl]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;sulfane
CID 157961435
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;methane;4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline;N-[3-[2-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
CID 158047479

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (CID 157094977) is N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(O)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3nc[nH]c23)c1.CCCN1CCN(c2ccc(N)cc2)CC1.Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is AFCHQYAFUOHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3.C27H30N8O2.C19H18ClN5O3.C13H21N3.C10H10Cl2N4O.C9H9NO2/c1-3-15-38-16-18-39(19-17-38)25-13-11-23(12-14-25)35-32-36-30-29(33-22-40(30)28-10-5-6-20-42-28)31(37-32)43-26-9-7-8-24(21-26)34-27(41)4-2;1-3-12-34-13-15-35(16-14-34)21-10-8-19(9-11-21)31-27-32-25-24(28-18-29-25)26(33-27)37-22-7-5-6-20(17-22)30-23(36)4-2;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13;11-8-7-9(15-10(12)14-8)16(5-13-7)6-3-1-2-4-17-6;1-2-9(12)10-7-4-3-5-8(11)6-7/h4,7-9,11-14,21-22,28H,2-3,5-6,10,15-20H2,1H3,(H,34,41)(H,35,36,37);4-11,17-18H,2-3,12-16H2,1H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6H,2,7-11,14H2,1H3;5-6H,1-4H2;2-6,11H,1H2,(H,10,12).
What are the key properties of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 2136.77 g/mol, XLogP of 20.51, 30 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;2,6-dichloro-9-(oxan-2-yl)purine;N-(3-hydroxyphenyl)prop-2-enamide;N-[3-[9-(oxan-2-yl)-2-[4-(4-propylpiperazin-1-yl)anilino]purin-6-yl]oxyphenyl]prop-2-enamide;4-(4-propylpiperazin-1-yl)aniline;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157094977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).