N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

C128H166N34O10S4 — CID 158840208

About N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 158840208) has the molecular formula C128H166N34O10S4 and a molecular weight of 2469.23 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158840208
• Molecular Formula: C128H166N34O10S4
• Molecular Weight: 2469.23 g/mol
• Exact Mass: 2467.24
• IUPAC Name: N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCN(CCO)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/2C27H37N7O3S.2C25H33N7O2S.C24H26N6/c1-20-19-28-26(30-21-7-5-9-23(17-21)34-13-11-33(12-14-34)15-16-35)31-25(20)29-22-8-6-10-24(18-22)38(36,37)32-27(2,3)4;1-20-19-28-26(30-21-8-10-23(11-9-21)34-14-12-33(13-15-34)16-17-35)31-25(20)29-22-6-5-7-24(18-22)38(36,37)32-27(2,3)4;1-18-17-27-24(29-19-7-5-9-21(15-19)32-13-11-26-12-14-32)30-23(18)28-20-8-6-10-22(16-20)35(33,34)31-25(2,3)4;1-18-17-27-24(29-19-8-10-21(11-9-19)32-14-12-26-13-15-32)30-23(18)28-20-6-5-7-22(16-20)35(33,34)31-25(2,3)4;1-17-16-25-23(28-19-9-11-21(12-10-19)30-14-6-13-26-30)29-22(17)27-20-8-5-7-18(15-20)24(2,3)4/h5-10,17-19,32,35H,11-16H2,1-4H3,(H2,28,29,30,31);5-11,18-19,32,35H,12-17H2,1-4H3,(H2,28,29,30,31);5-10,15-17,26,31H,11-14H2,1-4H3,(H2,27,28,29,30);5-11,16-17,26,31H,12-15H2,1-4H3,(H2,27,28,29,30);5-16H,1-4H3,(H2,25,27,28,29)
• InChIKey: IYDKFCMVYCLADX-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 535.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2469.23
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (CID 158840208) is N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCN(CCO)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(N3CCNCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is IYDKFCMVYCLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H37N7O3S.2C25H33N7O2S.C24H26N6/c1-20-19-28-26(30-21-7-5-9-23(17-21)34-13-11-33(12-14-34)15-16-35)31-25(20)29-22-8-6-10-24(18-22)38(36,37)32-27(2,3)4;1-20-19-28-26(30-21-8-10-23(11-9-21)34-14-12-33(13-15-34)16-17-35)31-25(20)29-22-6-5-7-24(18-22)38(36,37)32-27(2,3)4;1-18-17-27-24(29-19-7-5-9-21(15-19)32-13-11-26-12-14-32)30-23(18)28-20-8-6-10-22(16-20)35(33,34)31-25(2,3)4;1-18-17-27-24(29-19-8-10-21(11-9-19)32-14-12-26-13-15-32)30-23(18)28-20-6-5-7-22(16-20)35(33,34)31-25(2,3)4;1-17-16-25-23(28-19-9-11-21(12-10-19)30-14-6-13-26-30)29-22(17)27-20-8-5-7-18(15-20)24(2,3)4/h5-10,17-19,32,35H,11-16H2,1-4H3,(H2,28,29,30,31);5-11,18-19,32,35H,12-17H2,1-4H3,(H2,28,29,30,31);5-10,15-17,26,31H,11-14H2,1-4H3,(H2,27,28,29,30);5-11,16-17,26,31H,12-15H2,1-4H3,(H2,27,28,29,30);5-16H,1-4H3,(H2,25,27,28,29).

What are the key properties of N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2469.23 g/mol, XLogP of 20.20, 37 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158840208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).