[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

C98H122ClN21O11 — CID 157493901

IUPAC[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
SMILESC.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.COCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C34H41N7O4.C28H31N7O2.C21H21ClN4O4.C13H21N3O.2CH4/c1-6-16-39-18-20-40(21-19-39)26-13-11-24(12-14-26)36-33-37-30-28(15-17-41(30)23-44-32(43)34(3,4)5)31(38-33)45-27-10-8-9-25(22-27)35-29(42)7-2;1-3-14-34-15-17-35(18-16-34)22-10-8-20(9-11-22)31-28-32-26-24(12-13-29-26)27(33-28)37-23-7-5-6-21(19-23)30-25(36)4-2;1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;;/h7-15,17,22H,2,6,16,18-21,23H2,1,3-5H3,(H,35,42)(H,36,37,38);4-13,19H,2-3,14-18H2,1H3,(H,30,36)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);2-5H,6-11,14H2,1H3;2*1H4
InChIKeyBXPDPKBSWTWISK-UHFFFAOYSA-N
MW1805.64 g/mol
LogP18.18
Rot. Bonds30

About [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

[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 (PubChem CID 157493901) has the molecular formula C98H122ClN21O11 and a molecular weight of 1805.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157493901
Molecular FormulaC98H122ClN21O11
Molecular Weight1805.64 g/mol
Exact Mass1803.93
IUPAC Name[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
SMILESC.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.COCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C34H41N7O4.C28H31N7O2.C21H21ClN4O4.C13H21N3O.2CH4/c1-6-16-39-18-20-40(21-19-39)26-13-11-24(12-14-26)36-33-37-30-28(15-17-41(30)23-44-32(43)34(3,4)5)31(38-33)45-27-10-8-9-25(22-27)35-29(42)7-2;1-3-14-34-15-17-35(18-16-34)22-10-8-20(9-11-22)31-28-32-26-24(12-13-29-26)27(33-28)37-23-7-5-6-21(19-23)30-25(36)4-2;1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;;/h7-15,17,22H,2,6,16,18-21,23H2,1,3-5H3,(H,35,42)(H,36,37,38);4-13,19H,2-3,14-18H2,1H3,(H,30,36)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);2-5H,6-11,14H2,1H3;2*1H4
InChIKeyBXPDPKBSWTWISK-UHFFFAOYSA-N
XLogP18.18
TPSA349.33 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001805.64
LogP ≤ 518.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

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 [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 with MolForge

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Related Compounds

[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 159375609
[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
CID 159261331
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 118067193
N-[3-[[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 118060883
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 144774441
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[4-[[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;molecular hydrogen
CID 145138813
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;2-chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine;2,4-dichlorothieno[3,2-d]pyrimidine;iron;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidin-2-amine;3-nitrophenol;prop-2-enoyl chloride
CID 158732399
N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142770919
N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90469014
N-[3-[[2-[4-(2-cyclopropyloxyethoxy)-3-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 90469418

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.C.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCC)CC4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.COCCN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is BXPDPKBSWTWISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4.C28H31N7O2.C21H21ClN4O4.C13H21N3O.2CH4/c1-6-16-39-18-20-40(21-19-39)26-13-11-24(12-14-26)36-33-37-30-28(15-17-41(30)23-44-32(43)34(3,4)5)31(38-33)45-27-10-8-9-25(22-27)35-29(42)7-2;1-3-14-34-15-17-35(18-16-34)22-10-8-20(9-11-22)31-28-32-26-24(12-13-29-26)27(33-28)37-23-7-5-6-21(19-23)30-25(36)4-2;1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4;1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13;;/h7-15,17,22H,2,6,16,18-21,23H2,1,3-5H3,(H,35,42)(H,36,37,38);4-13,19H,2-3,14-18H2,1H3,(H,30,36)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);2-5H,6-11,14H2,1H3;2*1H4.
What are the key properties of [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?
[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 has a molecular weight of 1805.64 g/mol, XLogP of 18.18, 30 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157493901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).