3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide

C69H71Cl3N18O9S — CID 158064896

IUPAC3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide
SMILESC=CC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3cc(CN(C)C)ccc3C(=O)NC)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3cccc(C(=O)NC)c3)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC)n2)c1
InChIInChI=1S/C26H29ClN6O2.C22H21ClN6O3.C21H21ClN6O4S/c1-5-20(34)11-9-17-7-6-8-19(13-17)30-26-29-15-22(27)24(32-26)31-23-14-18(16-33(3)4)10-12-21(23)25(35)28-2;1-4-19(30)26-15-8-9-18(32-3)17(11-15)28-22-25-12-16(23)20(29-22)27-14-7-5-6-13(10-14)21(31)24-2;1-4-19(29)25-13-9-10-17(32-3)16(11-13)27-21-24-12-14(22)20(28-21)26-15-7-5-6-8-18(15)33(30,31)23-2/h5-8,10,12-15H,1,9,11,16H2,2-4H3,(H,28,35)(H2,29,30,31,32);4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);4-12,23H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyFLCHUBGPHAONIG-UHFFFAOYSA-N
MW1434.87 g/mol
LogP12.49
Rot. Bonds28

About 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide

3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide (PubChem CID 158064896) has the molecular formula C69H71Cl3N18O9S and a molecular weight of 1434.87 g/mol. Its IUPAC name is 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide
PubChem CID158064896
Molecular FormulaC69H71Cl3N18O9S
Molecular Weight1434.87 g/mol
Exact Mass1432.44
IUPAC Name3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide
SMILESC=CC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3cc(CN(C)C)ccc3C(=O)NC)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3cccc(C(=O)NC)c3)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC)n2)c1
InChIInChI=1S/C26H29ClN6O2.C22H21ClN6O3.C21H21ClN6O4S/c1-5-20(34)11-9-17-7-6-8-19(13-17)30-26-29-15-22(27)24(32-26)31-23-14-18(16-33(3)4)10-12-21(23)25(35)28-2;1-4-19(30)26-15-8-9-18(32-3)17(11-15)28-22-25-12-16(23)20(29-22)27-14-7-5-6-13(10-14)21(31)24-2;1-4-19(29)25-13-9-10-17(32-3)16(11-13)27-21-24-12-14(22)20(28-21)26-15-7-5-6-8-18(15)33(30,31)23-2/h5-8,10,12-15H,1,9,11,16H2,2-4H3,(H,28,35)(H2,29,30,31,32);4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);4-12,23H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyFLCHUBGPHAONIG-UHFFFAOYSA-N
XLogP12.49
TPSA350.86 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001434.87
LogP ≤ 512.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-[4-[4-[[5-chloro-4-[2-[2-(methylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-5-fluoro-2-(prop-2-enoylamino)phenoxy]but-2-enoylamino]-5-fluorophenoxy]-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-methylbut-2-enamide
CID 123253734
2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 11706798
2-[[5-chloro-2-[2-methoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235642
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235785
2-[[5-chloro-2-[2-methoxy-4-[4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58263838
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737723
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737745
4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 59764409
2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
CID 68907486
(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
CID 87055272
N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-(piperidin-1-ylmethyl)prop-2-enamide
CID 87055350

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide?
The IUPAC name of 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide (CID 158064896) is 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide is C=CC(=O)CCc1cccc(Nc2ncc(Cl)c(Nc3cc(CN(C)C)ccc3C(=O)NC)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3cccc(C(=O)NC)c3)n2)c1.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC)n2)c1.
What is the InChIKey of 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide?
The InChIKey is FLCHUBGPHAONIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2.C22H21ClN6O3.C21H21ClN6O4S/c1-5-20(34)11-9-17-7-6-8-19(13-17)30-26-29-15-22(27)24(32-26)31-23-14-18(16-33(3)4)10-12-21(23)25(35)28-2;1-4-19(30)26-15-8-9-18(32-3)17(11-15)28-22-25-12-16(23)20(29-22)27-14-7-5-6-13(10-14)21(31)24-2;1-4-19(29)25-13-9-10-17(32-3)16(11-13)27-21-24-12-14(22)20(28-21)26-15-7-5-6-8-18(15)33(30,31)23-2/h5-8,10,12-15H,1,9,11,16H2,2-4H3,(H,28,35)(H2,29,30,31,32);4-12H,1H2,2-3H3,(H,24,31)(H,26,30)(H2,25,27,28,29);4-12,23H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide?
3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide has a molecular weight of 1434.87 g/mol, XLogP of 12.49, 28 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[3-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;2-[[5-chloro-2-[3-(3-oxopent-4-enyl)anilino]pyrimidin-4-yl]amino]-4-[(dimethylamino)methyl]-N-methylbenzamide is sourced from PubChem (CID 158064896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).