N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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

C125H156N34O9S2 — CID 159164941

IUPACN,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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.CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H33N7O3S.C26H35N7O2S.C26H32N6O2.C24H29N7O.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;1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;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);6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyKKYJZUXPPJWYCR-UHFFFAOYSA-N
MW2342.99 g/mol
LogP18.16
Rot. Bonds35

About N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 159164941) has the molecular formula C125H156N34O9S2 and a molecular weight of 2342.99 g/mol. Its IUPAC name is N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 CID159164941
Molecular FormulaC125H156N34O9S2
Molecular Weight2342.99 g/mol
Exact Mass2341.22
IUPAC NameN,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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.CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H33N7O3S.C26H35N7O2S.C26H32N6O2.C24H29N7O.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;1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;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);6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);3-9,14-15H,10-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
InChIKeyKKYJZUXPPJWYCR-UHFFFAOYSA-N
XLogP18.16
TPSA478.07 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002342.99
LogP ≤ 518.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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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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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 159164941) is N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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.CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 KKYJZUXPPJWYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S.C26H35N7O2S.C26H32N6O2.C24H29N7O.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;1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31;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);6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29);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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 2342.99 g/mol, XLogP of 18.16, 35 rotatable bonds, 12 hydrogen bond donors, and 39 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;ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;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 159164941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).