2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)

C128H168Cl4N22O14S4 — CID 161065506

IUPAC2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)
SMILESCOc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H44ClN5O3S.2C32H44ClN5O4S.C31H36ClN7O3S/c1-21(2)42-30-19-26(24-12-14-25(15-13-24)39-16-8-9-17-39)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-6-7-11-31(28)43(40,41)22(3)4;2*1-20(2)42-29-18-25(23-11-13-24(14-12-23)38(6)15-16-39)22(5)17-28(29)36-32-34-19-26(33)31(37-32)35-27-9-7-8-10-30(27)43(40,41)21(3)4;1-21-18-27(28(42-5)19-24(21)22-10-12-23(13-11-22)39-16-14-38(4)15-17-39)35-31-33-20-25(32)30(36-31)34-26-8-6-7-9-29(26)43(40,41)37(2)3/h6-7,10-11,18-22,24-25H,8-9,12-17H2,1-5H3,(H2,35,36,37,38);2*7-10,17-21,23-24,39H,11-16H2,1-6H3,(H2,34,35,36,37);6-13,18-20H,14-17H2,1-5H3,(H2,33,34,35,36)
InChIKeyUDYXBUSHGUPTGX-UHFFFAOYSA-N
MW2508.97 g/mol
LogP27.31
Rot. Bonds43

About 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)

2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) (PubChem CID 161065506) has the molecular formula C128H168Cl4N22O14S4 and a molecular weight of 2508.97 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol).

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)
PubChem CID161065506
Molecular FormulaC128H168Cl4N22O14S4
Molecular Weight2508.97 g/mol
Exact Mass2505.07
IUPAC Name2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)
SMILESCOc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H44ClN5O3S.2C32H44ClN5O4S.C31H36ClN7O3S/c1-21(2)42-30-19-26(24-12-14-25(15-13-24)39-16-8-9-17-39)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-6-7-11-31(28)43(40,41)22(3)4;2*1-20(2)42-29-18-25(23-11-13-24(14-12-23)38(6)15-16-39)22(5)17-28(29)36-32-34-19-26(33)31(37-32)35-27-9-7-8-10-30(27)43(40,41)21(3)4;1-21-18-27(28(42-5)19-24(21)22-10-12-23(13-11-22)39-16-14-38(4)15-17-39)35-31-33-20-25(32)30(36-31)34-26-8-6-7-9-29(26)43(40,41)37(2)3/h6-7,10-11,18-22,24-25H,8-9,12-17H2,1-5H3,(H2,35,36,37,38);2*7-10,17-21,23-24,39H,11-16H2,1-6H3,(H2,34,35,36,37);6-13,18-20H,14-17H2,1-5H3,(H2,33,34,35,36)
InChIKeyUDYXBUSHGUPTGX-UHFFFAOYSA-N
XLogP27.31
TPSA432.74 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds43
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002508.97
LogP ≤ 527.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) with MolForge

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

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Related Compounds

5-chloro-2-N-(2-cyclobutyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanol
CID 158042719
5-iodo-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088651
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-cyano-5-propan-2-yloxyphenyl]-N-methylbenzamide;4-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-cyclopropylbenzamide;5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-cyclopropyl-N-methyl-4-propan-2-yloxybenzamide;4-[4-[[5-chloro-4-(2-sulfamoylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-methylbenzamide
CID 161484587
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617
5-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171094350
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
CID 171094266
5-[3-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidine-1-carbonyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171094104

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) (CID 161065506) is 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol).
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) is COc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N(C)CCO)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)?
The InChIKey is UDYXBUSHGUPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN5O3S.2C32H44ClN5O4S.C31H36ClN7O3S/c1-21(2)42-30-19-26(24-12-14-25(15-13-24)39-16-8-9-17-39)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-10-6-7-11-31(28)43(40,41)22(3)4;2*1-20(2)42-29-18-25(23-11-13-24(14-12-23)38(6)15-16-39)22(5)17-28(29)36-32-34-19-26(33)31(37-32)35-27-9-7-8-10-30(27)43(40,41)21(3)4;1-21-18-27(28(42-5)19-24(21)22-10-12-23(13-11-22)39-16-14-38(4)15-17-39)35-31-33-20-25(32)30(36-31)34-26-8-6-7-9-29(26)43(40,41)37(2)3/h6-7,10-11,18-22,24-25H,8-9,12-17H2,1-5H3,(H2,35,36,37,38);2*7-10,17-21,23-24,39H,11-16H2,1-6H3,(H2,34,35,36,37);6-13,18-20H,14-17H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol)?
2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) has a molecular weight of 2508.97 g/mol, XLogP of 27.31, 43 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(4-pyrrolidin-1-ylcyclohexyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;bis(2-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]cyclohexyl]-methylamino]ethanol) is sourced from PubChem (CID 161065506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).