N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

C159H200N34O15S7 — CID 158409639

About N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine

N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 158409639) has the molecular formula C159H200N34O15S7 and a molecular weight of 3052.04 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158409639
• Molecular Formula: C159H200N34O15S7
• Molecular Weight: 3052.04 g/mol
• Exact Mass: 3049.40
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C[N+]3([O-])CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)nc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C28H37N5O2S.C27H36N6O3S.C27H35N5O4S2.C26H30N6O2S.C26H34N6O2S.C25H28N6O2S/c1-21-18-29-27(31-23-13-11-22(12-14-23)19-33-15-6-5-7-16-33)32-26(21)30-24-9-8-10-25(17-24)36(34,35)20-28(2,3)4;1-20-18-28-26(30-22-13-11-21(12-14-22)19-33(34)15-6-5-7-16-33)31-25(20)29-23-9-8-10-24(17-23)37(35,36)32-27(2,3)4;1-20-18-28-26(30-22-11-9-13-24(17-22)38(35,36)32-14-6-5-7-15-32)31-25(20)29-21-10-8-12-23(16-21)37(33,34)19-27(2,3)4;1-19-16-27-25(30-21-11-9-20(10-12-21)17-32-14-6-13-28-32)31-24(19)29-22-7-5-8-23(15-22)35(33,34)18-26(2,3)4;1-19-16-28-25(30-21-11-12-23(27-17-21)32-13-6-5-7-14-32)31-24(19)29-20-9-8-10-22(15-20)35(33,34)18-26(2,3)4;1-18-16-26-24(29-19-9-11-21(12-10-19)31-14-6-13-27-31)30-23(18)28-20-7-5-8-22(15-20)34(32,33)17-25(2,3)4/h8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H2,29,30,31,32);8-14,17-18,32H,5-7,15-16,19H2,1-4H3,(H2,28,29,30,31);8-13,16-18H,5-7,14-15,19H2,1-4H3,(H2,28,29,30,31);5-16H,17-18H2,1-4H3,(H2,27,29,30,31);8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,28,29,30,31);5-16H,17H2,1-4H3,(H2,26,28,29,30)
• InChIKey: GZDHFSGMCZUTCU-UHFFFAOYSA-N
• XLogP: 32.78
• TPSA: 631.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 46
• Rotatable Bonds: 46
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3052.04
LogP ≤ 5	32.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine (CID 158409639) is N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(C[N+]3([O-])CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCCCC3)nc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GZDHFSGMCZUTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S.C27H36N6O3S.C27H35N5O4S2.C26H30N6O2S.C26H34N6O2S.C25H28N6O2S/c1-21-18-29-27(31-23-13-11-22(12-14-23)19-33-15-6-5-7-16-33)32-26(21)30-24-9-8-10-25(17-24)36(34,35)20-28(2,3)4;1-20-18-28-26(30-22-13-11-21(12-14-22)19-33(34)15-6-5-7-16-33)31-25(20)29-23-9-8-10-24(17-23)37(35,36)32-27(2,3)4;1-20-18-28-26(30-22-11-9-13-24(17-22)38(35,36)32-14-6-5-7-15-32)31-25(20)29-21-10-8-12-23(16-21)37(33,34)19-27(2,3)4;1-19-16-27-25(30-21-11-9-20(10-12-21)17-32-14-6-13-28-32)31-24(19)29-22-7-5-8-23(15-22)35(33,34)18-26(2,3)4;1-19-16-28-25(30-21-11-12-23(27-17-21)32-13-6-5-7-14-32)31-24(19)29-20-9-8-10-22(15-20)35(33,34)18-26(2,3)4;1-18-16-26-24(29-19-9-11-21(12-10-19)31-14-6-13-27-31)30-23(18)28-20-7-5-8-22(15-20)34(32,33)17-25(2,3)4/h8-14,17-18H,5-7,15-16,19-20H2,1-4H3,(H2,29,30,31,32);8-14,17-18,32H,5-7,15-16,19H2,1-4H3,(H2,28,29,30,31);8-13,16-18H,5-7,14-15,19H2,1-4H3,(H2,28,29,30,31);5-16H,17-18H2,1-4H3,(H2,27,29,30,31);8-12,15-17H,5-7,13-14,18H2,1-4H3,(H2,28,29,30,31);5-16H,17H2,1-4H3,(H2,26,28,29,30).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine?

N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 3052.04 g/mol, XLogP of 32.78, 46 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-[(1-oxidopiperidin-1-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(6-piperidin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-pyrazol-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158409639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).