4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide

C109H131ClN22O10S2 — CID 160585567

IUPAC4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccccc23)c1.CN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)O)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CC(=O)CC(C)C)c1
InChIInChI=1S/C29H34N6O2S.C29H37N5O.C27H34N6O4S.C24H26ClN5O3/c1-21(2)33-38(36,37)25-8-6-7-22(19-25)20-28-26-9-4-5-10-27(26)31-29(32-28)30-23-11-13-24(14-12-23)35-17-15-34(3)16-18-35;1-21(2)16-27(35)18-23-6-5-7-24(17-23)19-28-22(3)20-30-29(32-28)31-25-8-10-26(11-9-25)34-14-12-33(4)13-15-34;1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33;1-29-9-11-30(12-10-29)18-6-4-17(5-7-18)27-24-26-15-19(23(31)32)21(28-24)13-16-3-8-20(25)22(14-16)33-2/h4-14,19,21,33H,15-18,20H2,1-3H3,(H,30,31,32);5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,31,32);5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30);3-8,14-15H,9-13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyRCIPIAAEGGDMPX-UHFFFAOYSA-N
MW2008.98 g/mol
LogP16.69
Rot. Bonds32

About 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide

4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 160585567) has the molecular formula C109H131ClN22O10S2 and a molecular weight of 2008.98 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID160585567
Molecular FormulaC109H131ClN22O10S2
Molecular Weight2008.98 g/mol
Exact Mass2006.95
IUPAC Name4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccccc23)c1.CN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)O)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CC(=O)CC(C)C)c1
InChIInChI=1S/C29H34N6O2S.C29H37N5O.C27H34N6O4S.C24H26ClN5O3/c1-21(2)33-38(36,37)25-8-6-7-22(19-25)20-28-26-9-4-5-10-27(26)31-29(32-28)30-23-11-13-24(14-12-23)35-17-15-34(3)16-18-35;1-21(2)16-27(35)18-23-6-5-7-24(17-23)19-28-22(3)20-30-29(32-28)31-25-8-10-26(11-9-25)34-14-12-33(4)13-15-34;1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33;1-29-9-11-30(12-10-29)18-6-4-17(5-7-18)27-24-26-15-19(23(31)32)21(28-24)13-16-3-8-20(25)22(14-16)33-2/h4-14,19,21,33H,15-18,20H2,1-3H3,(H,30,31,32);5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,31,32);5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30);3-8,14-15H,9-13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyRCIPIAAEGGDMPX-UHFFFAOYSA-N
XLogP16.69
TPSA370.40 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.98
LogP ≤ 516.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide (CID 160585567) is 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccccc23)c1.CN1CCN(c2ccc(Nc3ncc(C(=O)O)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.COc1cc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)O)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CC(=O)CC(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RCIPIAAEGGDMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S.C29H37N5O.C27H34N6O4S.C24H26ClN5O3/c1-21(2)33-38(36,37)25-8-6-7-22(19-25)20-28-26-9-4-5-10-27(26)31-29(32-28)30-23-11-13-24(14-12-23)35-17-15-34(3)16-18-35;1-21(2)16-27(35)18-23-6-5-7-24(17-23)19-28-22(3)20-30-29(32-28)31-25-8-10-26(11-9-25)34-14-12-33(4)13-15-34;1-27(2,3)31-38(36,37)22-7-5-6-19(16-22)17-24-23(25(34)35)18-28-26(30-24)29-20-8-10-21(11-9-20)33-14-12-32(4)13-15-33;1-29-9-11-30(12-10-29)18-6-4-17(5-7-18)27-24-26-15-19(23(31)32)21(28-24)13-16-3-8-20(25)22(14-16)33-2/h4-14,19,21,33H,15-18,20H2,1-3H3,(H,30,31,32);5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,31,32);5-11,16,18,31H,12-15,17H2,1-4H3,(H,34,35)(H,28,29,30);3-8,14-15H,9-13H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 2008.98 g/mol, XLogP of 16.69, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-[(4-chloro-3-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylic acid;4-methyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methyl]phenyl]pentan-2-one;3-[[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 160585567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).