4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane

C49H60Cl2N12O13S2 — CID 161273984

IUPAC4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.CN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H28ClN7O3S.C19H18ClN5O4S.C4H6O6.2CH4/c1-30(2)36(34,35)21-7-5-4-6-20(21)28-22-19(25)16-26-24(29-22)27-18-10-8-17(9-11-18)23(33)32-14-12-31(3)13-15-32;1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;5-1(3(7)8)2(6)4(9)10;;/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29);3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);1-2,5-6H,(H,7,8)(H,9,10);2*1H4/t;;1-,2-;;/m..1../s1
InChIKeyGLWYLGZWQJCHBF-JPELGVLUSA-N
MW1160.13 g/mol
LogP5.97
Rot. Bonds17

About 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane

4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane (PubChem CID 161273984) has the molecular formula C49H60Cl2N12O13S2 and a molecular weight of 1160.13 g/mol. Its IUPAC name is 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane.

Molecular Properties

Compound Name4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
PubChem CID161273984
Molecular FormulaC49H60Cl2N12O13S2
Molecular Weight1160.13 g/mol
Exact Mass1158.32
IUPAC Name4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.CN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C24H28ClN7O3S.C19H18ClN5O4S.C4H6O6.2CH4/c1-30(2)36(34,35)21-7-5-4-6-20(21)28-22-19(25)16-26-24(29-22)27-18-10-8-17(9-11-18)23(33)32-14-12-31(3)13-15-32;1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;5-1(3(7)8)2(6)4(9)10;;/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29);3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);1-2,5-6H,(H,7,8)(H,9,10);2*1H4/t;;1-,2-;;/m..1../s1
InChIKeyGLWYLGZWQJCHBF-JPELGVLUSA-N
XLogP5.97
TPSA350.35 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.13
LogP ≤ 55.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The IUPAC name of 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane (CID 161273984) is 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane.
What is the SMILES notation for 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The canonical SMILES for 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane is C.C.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.CN1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The InChIKey is GLWYLGZWQJCHBF-JPELGVLUSA-N. The full InChI is InChI=1S/C24H28ClN7O3S.C19H18ClN5O4S.C4H6O6.2CH4/c1-30(2)36(34,35)21-7-5-4-6-20(21)28-22-19(25)16-26-24(29-22)27-18-10-8-17(9-11-18)23(33)32-14-12-31(3)13-15-32;1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;5-1(3(7)8)2(6)4(9)10;;/h4-11,16H,12-15H2,1-3H3,(H2,26,27,28,29);3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);1-2,5-6H,(H,7,8)(H,9,10);2*1H4/t;;1-,2-;;/m..1../s1.
What are the key properties of 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane has a molecular weight of 1160.13 g/mol, XLogP of 5.97, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;(2R,3R)-2,3-dihydroxybutanedioic acid;methane is sourced from PubChem (CID 161273984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).