3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride

C127H125Cl3F2N32O14 — CID 157404134

IUPAC3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C)c(CCCN4CCOCC4)c2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2ccc(C(=O)NCCN4CCOCC4)[nH]2)C(=O)N3)c1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cl.O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1
InChIInChI=1S/C28H30N6O2.C27H27N7O3.C26H25N7O3.C24H23ClFN7O3.C22H19ClFN5O3.ClH/c1-4-20-7-5-8-21(15-20)32-26-25-23(28(35)33-27(25)30-17-29-26)16-24-18(2)22(19(3)31-24)9-6-10-34-11-13-36-14-12-34;1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34;1-2-17-4-3-5-18(14-17)31-23-22-20(25(34)32-24(22)29-16-28-23)15-19-6-7-21(30-19)26(35)27-8-9-33-10-12-36-13-11-33;25-17-12-15(1-3-18(17)26)31-21-20-16(23(34)32-22(20)29-13-28-21)11-14-2-4-19(30-14)24(35)27-5-6-33-7-9-36-10-8-33;1-10-13(4-6-18(30)31)11(2)27-17(10)8-14-19-20(25-9-26-21(19)29-22(14)32)28-12-3-5-16(24)15(23)7-12;/h1,5,7-8,15-17,31H,6,9-14H2,2-3H3,(H2,29,30,32,33,35);1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35);1,3-7,14-16,30H,8-13H2,(H,27,35)(H2,28,29,31,32,34);1-4,11-13,30H,5-10H2,(H,27,35)(H2,28,29,31,32,34);3,5,7-9,27H,4,6H2,1-2H3,(H,30,31)(H2,25,26,28,29,32);1H/b23-16-;2*20-15-;16-11-;14-8-;
InChIKeyLQEDWUJHRFMBMU-WGBOSDJPSA-N
MW2467.96 g/mol
LogP16.17
Rot. Bonds34

About 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 157404134) has the molecular formula C127H125Cl3F2N32O14 and a molecular weight of 2467.96 g/mol. Its IUPAC name is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID157404134
Molecular FormulaC127H125Cl3F2N32O14
Molecular Weight2467.96 g/mol
Exact Mass2464.91
IUPAC Name3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C)c(CCCN4CCOCC4)c2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2ccc(C(=O)NCCN4CCOCC4)[nH]2)C(=O)N3)c1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cl.O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1
InChIInChI=1S/C28H30N6O2.C27H27N7O3.C26H25N7O3.C24H23ClFN7O3.C22H19ClFN5O3.ClH/c1-4-20-7-5-8-21(15-20)32-26-25-23(28(35)33-27(25)30-17-29-26)16-24-18(2)22(19(3)31-24)9-6-10-34-11-13-36-14-12-34;1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34;1-2-17-4-3-5-18(14-17)31-23-22-20(25(34)32-24(22)29-16-28-23)15-19-6-7-21(30-19)26(35)27-8-9-33-10-12-36-13-11-33;25-17-12-15(1-3-18(17)26)31-21-20-16(23(34)32-22(20)29-13-28-21)11-14-2-4-19(30-14)24(35)27-5-6-33-7-9-36-10-8-33;1-10-13(4-6-18(30)31)11(2)27-17(10)8-14-19-20(25-9-26-21(19)29-22(14)32)28-12-3-5-16(24)15(23)7-12;/h1,5,7-8,15-17,31H,6,9-14H2,2-3H3,(H2,29,30,32,33,35);1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35);1,3-7,14-16,30H,8-13H2,(H,27,35)(H2,28,29,31,32,34);1-4,11-13,30H,5-10H2,(H,27,35)(H2,28,29,31,32,34);3,5,7-9,27H,4,6H2,1-2H3,(H,30,31)(H2,25,26,28,29,32);1H/b23-16-;2*20-15-;16-11-;14-8-;
InChIKeyLQEDWUJHRFMBMU-WGBOSDJPSA-N
XLogP16.17
TPSA587.98 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002467.96
LogP ≤ 516.17
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride (CID 157404134) is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride is C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C)c(CCCN4CCOCC4)c2C)C(=O)N3)c1.C#Cc1cccc(Nc2ncnc3c2/C(=C/c2ccc(C(=O)NCCN4CCOCC4)[nH]2)C(=O)N3)c1.Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.Cl.O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1.
What is the InChIKey of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is LQEDWUJHRFMBMU-WGBOSDJPSA-N. The full InChI is InChI=1S/C28H30N6O2.C27H27N7O3.C26H25N7O3.C24H23ClFN7O3.C22H19ClFN5O3.ClH/c1-4-20-7-5-8-21(15-20)32-26-25-23(28(35)33-27(25)30-17-29-26)16-24-18(2)22(19(3)31-24)9-6-10-34-11-13-36-14-12-34;1-3-18-5-4-6-19(14-18)31-24-23-20(26(35)33-25(23)30-16-29-24)15-21-17(2)13-22(32-21)27(36)28-7-8-34-9-11-37-12-10-34;1-2-17-4-3-5-18(14-17)31-23-22-20(25(34)32-24(22)29-16-28-23)15-19-6-7-21(30-19)26(35)27-8-9-33-10-12-36-13-11-33;25-17-12-15(1-3-18(17)26)31-21-20-16(23(34)32-22(20)29-13-28-21)11-14-2-4-19(30-14)24(35)27-5-6-33-7-9-36-10-8-33;1-10-13(4-6-18(30)31)11(2)27-17(10)8-14-19-20(25-9-26-21(19)29-22(14)32)28-12-3-5-16(24)15(23)7-12;/h1,5,7-8,15-17,31H,6,9-14H2,2-3H3,(H2,29,30,32,33,35);1,4-6,13-16,32H,7-12H2,2H3,(H,28,36)(H2,29,30,31,33,35);1,3-7,14-16,30H,8-13H2,(H,27,35)(H2,28,29,31,32,34);1-4,11-13,30H,5-10H2,(H,27,35)(H2,28,29,31,32,34);3,5,7-9,27H,4,6H2,1-2H3,(H,30,31)(H2,25,26,28,29,32);1H/b23-16-;2*20-15-;16-11-;14-8-;.
What are the key properties of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride?
3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 2467.96 g/mol, XLogP of 16.17, 34 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;(5Z)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;5-[(Z)-[4-(3-ethynylanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 157404134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).