N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

C75H95N21O6S2 — CID 160641118

IUPACN,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)S(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H33N7O3S.C26H35N7O2S.C23H27N7O/c1-20-19-27-26(29-21-6-8-23(9-7-21)32-12-10-31(2)11-13-32)30-25(20)28-22-4-3-5-24(18-22)37(34,35)33-14-16-36-17-15-33;1-5-33(6-2)36(34,35)24-9-7-8-22(18-24)28-25-20(3)19-27-26(30-25)29-21-10-12-23(13-11-21)32-16-14-31(4)15-17-32;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30/h3-9,18-19H,10-17H2,1-2H3,(H2,27,28,29,30);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,27,28,29,30);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyRJELWKVHXMYVRN-UHFFFAOYSA-N
MW1450.86 g/mol
LogP10.22
Rot. Bonds22

About N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine

N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 160641118) has the molecular formula C75H95N21O6S2 and a molecular weight of 1450.86 g/mol. Its IUPAC name is N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound NameN,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID160641118
Molecular FormulaC75H95N21O6S2
Molecular Weight1450.86 g/mol
Exact Mass1449.72
IUPAC NameN,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)S(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H33N7O3S.C26H35N7O2S.C23H27N7O/c1-20-19-27-26(29-21-6-8-23(9-7-21)32-12-10-31(2)11-13-32)30-25(20)28-22-4-3-5-24(18-22)37(34,35)33-14-16-36-17-15-33;1-5-33(6-2)36(34,35)24-9-7-8-22(18-24)28-25-20(3)19-27-26(30-25)29-21-10-12-23(13-11-21)32-16-14-31(4)15-17-32;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30/h3-9,18-19H,10-17H2,1-2H3,(H2,27,28,29,30);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,27,28,29,30);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyRJELWKVHXMYVRN-UHFFFAOYSA-N
XLogP10.22
TPSA296.04 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.86
LogP ≤ 510.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-N,4-N-bis[4-[(2-amino-1-methylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128081
US8653087, III-320
CID 68036076
Pyrimidinium, 4,4'-(terephthaloylbis(imino-p-phenyleneimino))bis(2-amino-1-ethyl-, di-p-toluenesulfonate
CID 72992
CID 171849409
CID 171849409
3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 91039310
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-2-methylbenzamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158461187
N-tert-butyl-3-[[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 172291557
N-tert-butyl-3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 57674945
3-(2-(4-(4-acetylpiperazin-1-yl)phenylamino)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 57990288
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide
CID 89101364
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]benzamide
CID 91214286
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 160641118) is N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCN(CC)S(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RJELWKVHXMYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S.C26H35N7O2S.C23H27N7O/c1-20-19-27-26(29-21-6-8-23(9-7-21)32-12-10-31(2)11-13-32)30-25(20)28-22-4-3-5-24(18-22)37(34,35)33-14-16-36-17-15-33;1-5-33(6-2)36(34,35)24-9-7-8-22(18-24)28-25-20(3)19-27-26(30-25)29-21-10-12-23(13-11-21)32-16-14-31(4)15-17-32;1-16-15-25-23(28-22(16)26-19-5-3-4-17(14-19)21(24)31)27-18-6-8-20(9-7-18)30-12-10-29(2)11-13-30/h3-9,18-19H,10-17H2,1-2H3,(H2,27,28,29,30);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,27,28,29,30);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28).
What are the key properties of N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine?
N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1450.86 g/mol, XLogP of 10.22, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160641118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).