N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C136H184N34O10S5 — CID 158747141

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.CCCN1CCN(c2cccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)c2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H37N7O2S.2C28H39N7O2S.C26H35N7O2S.C26H34N6O2S/c1-20-19-29-28(31-23-10-12-25(13-11-23)34-16-14-33(4)15-17-34)32-27(20)30-24-6-5-7-26(18-24)38(36,37)35-21(2)8-9-22(35)3;1-6-13-34-14-16-35(17-15-34)24-11-7-9-22(18-24)31-27-29-20-21(2)26(32-27)30-23-10-8-12-25(19-23)38(36,37)33-28(3,4)5;1-6-14-34-15-17-35(18-16-34)24-12-10-22(11-13-24)31-27-29-20-21(2)26(32-27)30-23-8-7-9-25(19-23)38(36,37)33-28(3,4)5;1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4;1-19-18-27-25(29-20-10-8-12-22(16-20)32-14-6-5-7-15-32)30-24(19)28-21-11-9-13-23(17-21)35(33,34)31-26(2,3)4/h5-7,10-13,18-19,21-22H,8-9,14-17H2,1-4H3,(H2,29,30,31,32);7-12,18-20,33H,6,13-17H2,1-5H3,(H2,29,30,31,32);7-13,19-20,33H,6,14-18H2,1-5H3,(H2,29,30,31,32);6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyINADUKDJVQNLMB-UHFFFAOYSA-N
MW2615.53 g/mol
LogP23.79
Rot. Bonds39

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158747141) has the molecular formula C136H184N34O10S5 and a molecular weight of 2615.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID158747141
Molecular FormulaC136H184N34O10S5
Molecular Weight2615.53 g/mol
Exact Mass2613.35
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.CCCN1CCN(c2cccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)c2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H37N7O2S.2C28H39N7O2S.C26H35N7O2S.C26H34N6O2S/c1-20-19-29-28(31-23-10-12-25(13-11-23)34-16-14-33(4)15-17-34)32-27(20)30-24-6-5-7-26(18-24)38(36,37)35-21(2)8-9-22(35)3;1-6-13-34-14-16-35(17-15-34)24-11-7-9-22(18-24)31-27-29-20-21(2)26(32-27)30-23-10-8-12-25(19-23)38(36,37)33-28(3,4)5;1-6-14-34-15-17-35(18-16-34)24-12-10-22(11-13-24)31-27-29-20-21(2)26(32-27)30-23-8-7-9-25(19-23)38(36,37)33-28(3,4)5;1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4;1-19-18-27-25(29-20-10-8-12-22(16-20)32-14-6-5-7-15-32)30-24(19)28-21-11-9-13-23(17-21)35(33,34)31-26(2,3)4/h5-7,10-13,18-19,21-22H,8-9,14-17H2,1-4H3,(H2,29,30,31,32);7-12,18-20,33H,6,13-17H2,1-5H3,(H2,29,30,31,32);7-13,19-20,33H,6,14-18H2,1-5H3,(H2,29,30,31,32);6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyINADUKDJVQNLMB-UHFFFAOYSA-N
XLogP23.79
TPSA500.42 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002615.53
LogP ≤ 523.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 158747141) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.CCCN1CCN(c2cccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)c2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is INADUKDJVQNLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2S.2C28H39N7O2S.C26H35N7O2S.C26H34N6O2S/c1-20-19-29-28(31-23-10-12-25(13-11-23)34-16-14-33(4)15-17-34)32-27(20)30-24-6-5-7-26(18-24)38(36,37)35-21(2)8-9-22(35)3;1-6-13-34-14-16-35(17-15-34)24-11-7-9-22(18-24)31-27-29-20-21(2)26(32-27)30-23-10-8-12-25(19-23)38(36,37)33-28(3,4)5;1-6-14-34-15-17-35(18-16-34)24-12-10-22(11-13-24)31-27-29-20-21(2)26(32-27)30-23-8-7-9-25(19-23)38(36,37)33-28(3,4)5;1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4;1-19-18-27-25(29-20-10-8-12-22(16-20)32-14-6-5-7-15-32)30-24(19)28-21-11-9-13-23(17-21)35(33,34)31-26(2,3)4/h5-7,10-13,18-19,21-22H,8-9,14-17H2,1-4H3,(H2,29,30,31,32);7-12,18-20,33H,6,13-17H2,1-5H3,(H2,29,30,31,32);7-13,19-20,33H,6,14-18H2,1-5H3,(H2,29,30,31,32);6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2615.53 g/mol, XLogP of 23.79, 39 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158747141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).