N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C125H156N34O13S5 — CID 158721802

About N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 158721802) has the molecular formula C125H156N34O13S5 and a molecular weight of 2503.18 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 158721802
• Molecular Formula: C125H156N34O13S5
• Molecular Weight: 2503.18 g/mol
• Exact Mass: 2501.12
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H34N6O4S.C26H34N6O3S.C25H29N7O2S.C24H32N8O2S.C24H27N7O2S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4;1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4;1-18-16-26-24(29-20-11-9-19(10-12-20)17-32-14-6-13-27-32)30-23(18)28-21-7-5-8-22(15-21)35(33,34)31-25(2,3)4;1-17-15-27-23(29-19-8-9-21(26-16-19)32-12-10-25-11-13-32)30-22(17)28-18-6-5-7-20(14-18)35(33,34)31-24(2,3)4;1-17-16-25-23(28-18-9-11-20(12-10-18)31-14-6-13-26-31)29-22(17)27-19-7-5-8-21(15-19)34(32,33)30-24(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30);5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30);5-16,31H,17H2,1-4H3,(H2,26,28,29,30);5-9,14-16,25,31H,10-13H2,1-4H3,(H2,27,28,29,30);5-16,30H,1-4H3,(H2,25,27,28,29)
• InChIKey: IJZWDOCXIDBUBS-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 588.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.18
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

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-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 158721802) is N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(C[N+]3([O-])CCOCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is IJZWDOCXIDBUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S.C26H34N6O3S.C25H29N7O2S.C24H32N8O2S.C24H27N7O2S/c1-19-17-27-25(29-21-10-8-20(9-11-21)18-32(33)12-14-36-15-13-32)30-24(19)28-22-6-5-7-23(16-22)37(34,35)31-26(2,3)4;1-19-17-27-25(29-21-10-8-20(9-11-21)18-32-12-14-35-15-13-32)30-24(19)28-22-6-5-7-23(16-22)36(33,34)31-26(2,3)4;1-18-16-26-24(29-20-11-9-19(10-12-20)17-32-14-6-13-27-32)30-23(18)28-21-7-5-8-22(15-21)35(33,34)31-25(2,3)4;1-17-15-27-23(29-19-8-9-21(26-16-19)32-12-10-25-11-13-32)30-22(17)28-18-6-5-7-20(14-18)35(33,34)31-24(2,3)4;1-17-16-25-23(28-18-9-11-20(12-10-18)31-14-6-13-26-31)29-22(17)27-19-7-5-8-21(15-19)34(32,33)30-24(2,3)4/h5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30);5-11,16-17,31H,12-15,18H2,1-4H3,(H2,27,28,29,30);5-16,31H,17H2,1-4H3,(H2,26,28,29,30);5-9,14-16,25,31H,10-13H2,1-4H3,(H2,27,28,29,30);5-16,30H,1-4H3,(H2,25,27,28,29).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 2503.18 g/mol, XLogP of 20.66, 38 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158721802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).