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

C95H121ClN24O15S3 — CID 158047479

IUPACN-[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
SMILESC.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3nc[nH]c23)c1.CCO.CS(=O)(=O)CCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C32H38N8O5S.C27H30N8O4S.C19H18ClN5O3.C13H21N3O2S.C2H6O.2CH4/c1-3-27(41)34-24-7-6-8-26(21-24)45-31-29-30(40(22-33-29)28-9-4-5-19-44-28)36-32(37-31)35-23-10-12-25(13-11-23)39-16-14-38(15-17-39)18-20-46(2,42)43;1-3-23(36)30-20-5-4-6-22(17-20)39-26-24-25(29-18-28-24)32-27(33-26)31-19-7-9-21(10-8-19)35-13-11-34(12-14-35)15-16-40(2,37)38;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;1-19(17,18)11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;1-2-3;;/h3,6-8,10-13,21-22,28H,1,4-5,9,14-20H2,2H3,(H,34,41)(H,35,36,37);3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);2-5H,6-11,14H2,1H3;3H,2H2,1H3;2*1H4
InChIKeyFJBWZFSTKLFQME-UHFFFAOYSA-N
MW1970.82 g/mol
LogP13.33
Rot. Bonds30

About 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

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 (PubChem CID 158047479) has the molecular formula C95H121ClN24O15S3 and a molecular weight of 1970.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158047479
Molecular FormulaC95H121ClN24O15S3
Molecular Weight1970.82 g/mol
Exact Mass1968.83
IUPAC NameN-[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
SMILESC.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3nc[nH]c23)c1.CCO.CS(=O)(=O)CCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C32H38N8O5S.C27H30N8O4S.C19H18ClN5O3.C13H21N3O2S.C2H6O.2CH4/c1-3-27(41)34-24-7-6-8-26(21-24)45-31-29-30(40(22-33-29)28-9-4-5-19-44-28)36-32(37-31)35-23-10-12-25(13-11-23)39-16-14-38(15-17-39)18-20-46(2,42)43;1-3-23(36)30-20-5-4-6-22(17-20)39-26-24-25(29-18-28-24)32-27(33-26)31-19-7-9-21(10-8-19)35-13-11-34(12-14-35)15-16-40(2,37)38;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;1-19(17,18)11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;1-2-3;;/h3,6-8,10-13,21-22,28H,1,4-5,9,14-20H2,2H3,(H,34,41)(H,35,36,37);3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);2-5H,6-11,14H2,1H3;3H,2H2,1H3;2*1H4
InChIKeyFJBWZFSTKLFQME-UHFFFAOYSA-N
XLogP13.33
TPSA467.28 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001970.82
LogP ≤ 513.33
H-Bond Donors ≤ 58
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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[2-[4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
CID 117799263
N-(3-(2-(4-(methyl((S)-1-(methylsulfonyl)pyrrolidin-3-yl)amino)phenylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yloxy)phenyl)acrylamide
CID 117799476
N-[3-[2-[4-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
CID 117799477
N-(3-(2-(4-(4-(2-(methylsulfonyl)ethyl)piperazin-1-yl)phenylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yloxy)phenyl)acrylamide
CID 117799704
N-(3-(2-(4-(4-(2-(methylsulfonyl)ethyl)piperazin-1-yl)phenylamino)-9H-purin-6-yloxy)phenyl)acrylamide
CID 117799717
(S)-N-(3-(2-(4-(methyl(1-(methylsulfonyl)pyrrolidin-3-yl)amino)phenylamino)-9H-purin-6-yloxy)phenyl)acrylamide
CID 118060742
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
CID 157177547
CID 157177547
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
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;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 158956694
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;methane;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;hydrochloride
CID 159528946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)cc3)nc3nc[nH]c23)c1.CCO.CS(=O)(=O)CCN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is FJBWZFSTKLFQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O5S.C27H30N8O4S.C19H18ClN5O3.C13H21N3O2S.C2H6O.2CH4/c1-3-27(41)34-24-7-6-8-26(21-24)45-31-29-30(40(22-33-29)28-9-4-5-19-44-28)36-32(37-31)35-23-10-12-25(13-11-23)39-16-14-38(15-17-39)18-20-46(2,42)43;1-3-23(36)30-20-5-4-6-22(17-20)39-26-24-25(29-18-28-24)32-27(33-26)31-19-7-9-21(10-8-19)35-13-11-34(12-14-35)15-16-40(2,37)38;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;1-19(17,18)11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;1-2-3;;/h3,6-8,10-13,21-22,28H,1,4-5,9,14-20H2,2H3,(H,34,41)(H,35,36,37);3-10,17-18H,1,11-16H2,2H3,(H,30,36)(H2,28,29,31,32,33);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);2-5H,6-11,14H2,1H3;3H,2H2,1H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1970.82 g/mol, XLogP of 13.33, 30 rotatable bonds, 8 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;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 is sourced from PubChem (CID 158047479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).