4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate

C98H117Cl2N23O11S3 — CID 158332322

IUPAC4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)CC1.CC1CC1Cc1cc(-c2cccc(Cl)c2Cl)nc(N)n1.CCOC(=O)c1ccc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(-c2cccc(O)c2)n1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(C2=CCCCCC2)n1
InChIInChI=1S/C23H31N5O4S.C23H27N5O2.C19H25N5O2S.C18H19N5O3S.C15H15Cl2N3/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)20-15-18(26-21(24)27-20)6-4-5-16-7-9-19(10-8-16)33(25,30)31;1-4-30-22(29)17-10-11-18(26-14-17)8-6-12-25-21-13-20(27-23(24)28-21)19-9-5-7-15(2)16(19)3;20-19-23-17(15-5-3-1-2-4-6-15)13-18(24-19)22-12-11-14-7-9-16(10-8-14)27(21,25)26;19-18-22-16(13-2-1-3-14(24)10-13)11-17(23-18)21-9-8-12-4-6-15(7-5-12)27(20,25)26;1-8-5-9(8)6-10-7-13(20-15(18)19-10)11-3-2-4-12(16)14(11)17/h7-11,15H,4-6,12-14H2,1-3H3,(H2,24,26,27)(H2,25,30,31);5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H3,24,25,27,28);5,7-10,13H,1-4,6,11-12H2,(H2,21,25,26)(H3,20,22,23,24);1-7,10-11,24H,8-9H2,(H2,20,25,26)(H3,19,21,22,23);2-4,7-9H,5-6H2,1H3,(H2,18,19,20)
InChIKeyGQDUWXMVPMHHQE-UHFFFAOYSA-N
MW1960.27 g/mol
LogP15.54
Rot. Bonds29

About 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate

4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate (PubChem CID 158332322) has the molecular formula C98H117Cl2N23O11S3 and a molecular weight of 1960.27 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate
PubChem CID158332322
Molecular FormulaC98H117Cl2N23O11S3
Molecular Weight1960.27 g/mol
Exact Mass1957.78
IUPAC Name4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)CC1.CC1CC1Cc1cc(-c2cccc(Cl)c2Cl)nc(N)n1.CCOC(=O)c1ccc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(-c2cccc(O)c2)n1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(C2=CCCCCC2)n1
InChIInChI=1S/C23H31N5O4S.C23H27N5O2.C19H25N5O2S.C18H19N5O3S.C15H15Cl2N3/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)20-15-18(26-21(24)27-20)6-4-5-16-7-9-19(10-8-16)33(25,30)31;1-4-30-22(29)17-10-11-18(26-14-17)8-6-12-25-21-13-20(27-23(24)28-21)19-9-5-7-15(2)16(19)3;20-19-23-17(15-5-3-1-2-4-6-15)13-18(24-19)22-12-11-14-7-9-16(10-8-14)27(21,25)26;19-18-22-16(13-2-1-3-14(24)10-13)11-17(23-18)21-9-8-12-4-6-15(7-5-12)27(20,25)26;1-8-5-9(8)6-10-7-13(20-15(18)19-10)11-3-2-4-12(16)14(11)17/h7-11,15H,4-6,12-14H2,1-3H3,(H2,24,26,27)(H2,25,30,31);5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H3,24,25,27,28);5,7-10,13H,1-4,6,11-12H2,(H2,21,25,26)(H3,20,22,23,24);1-7,10-11,24H,8-9H2,(H2,20,25,26)(H3,19,21,22,23);2-4,7-9H,5-6H2,1H3,(H2,18,19,20)
InChIKeyGQDUWXMVPMHHQE-UHFFFAOYSA-N
XLogP15.54
TPSA564.53 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.27
LogP ≤ 515.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-2-(trifluoromethyl)benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;methyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate
CID 160254601
4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-2-(trifluoromethyl)benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate
CID 160842566
2-benzyl-4-propan-2-ylpyridine;2-[(2-chlorophenyl)methyl]-5-propan-2-ylpyridine;N,N-dimethyl-4-(2-methyl-5-propan-2-yl-3-pyridinyl)benzenesulfonamide;2-[(2-methoxyphenyl)methyl]-4-propan-2-ylpyridine;N-methyl-4-(2-methyl-5-propan-2-yl-3-pyridinyl)benzamide;2-methyl-3-phenyl-5-propan-2-ylpyridine;3-(3-methyl-4-propan-2-yl-2-pyridinyl)benzoic acid;1-[3-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]ethenamine;[4-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]methanol;4-propan-2-yl-6-(trifluoromethyl)pyrimidine
CID 161467275
2-benzyl-5-propan-2-ylpyridine;2-[(2-chlorophenyl)methyl]-6-propan-2-ylpyrazine;2-[(2-chlorophenyl)methyl]-5-propan-2-ylpyrimidine;2-(2,3-dimethylphenoxy)-5-propan-2-ylpyridine;2-isocyano-5-propan-2-ylpyridine;2-(2-methoxyphenyl)-5-propan-2-ylpyridine;N-methyl-4-(2-methyl-5-propan-2-yl-3-pyridinyl)benzenesulfonamide;3-(2-methyl-5-propan-2-yl-3-pyridinyl)benzoic acid;2-phenyl-5-propan-2-ylpyridine
CID 162182557

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate?
The IUPAC name of 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate (CID 158332322) is 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate.
What is the SMILES notation for 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate?
The canonical SMILES for 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(CCCc3ccc(S(N)(=O)=O)cc3)nc(N)n2)CC1.CC1CC1Cc1cc(-c2cccc(Cl)c2Cl)nc(N)n1.CCOC(=O)c1ccc(CCCNc2cc(-c3cccc(C)c3C)nc(N)n2)nc1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(-c2cccc(O)c2)n1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(C2=CCCCCC2)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate?
The InChIKey is GQDUWXMVPMHHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S.C23H27N5O2.C19H25N5O2S.C18H19N5O3S.C15H15Cl2N3/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)20-15-18(26-21(24)27-20)6-4-5-16-7-9-19(10-8-16)33(25,30)31;1-4-30-22(29)17-10-11-18(26-14-17)8-6-12-25-21-13-20(27-23(24)28-21)19-9-5-7-15(2)16(19)3;20-19-23-17(15-5-3-1-2-4-6-15)13-18(24-19)22-12-11-14-7-9-16(10-8-14)27(21,25)26;19-18-22-16(13-2-1-3-14(24)10-13)11-17(23-18)21-9-8-12-4-6-15(7-5-12)27(20,25)26;1-8-5-9(8)6-10-7-13(20-15(18)19-10)11-3-2-4-12(16)14(11)17/h7-11,15H,4-6,12-14H2,1-3H3,(H2,24,26,27)(H2,25,30,31);5,7,9-11,13-14H,4,6,8,12H2,1-3H3,(H3,24,25,27,28);5,7-10,13H,1-4,6,11-12H2,(H2,21,25,26)(H3,20,22,23,24);1-7,10-11,24H,8-9H2,(H2,20,25,26)(H3,19,21,22,23);2-4,7-9H,5-6H2,1H3,(H2,18,19,20).
What are the key properties of 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate?
4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate has a molecular weight of 1960.27 g/mol, XLogP of 15.54, 29 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(cyclohepten-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[2-[[2-amino-6-(3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;tert-butyl 4-[2-amino-6-[3-(4-sulfamoylphenyl)propyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-(2,3-dichlorophenyl)-6-[(2-methylcyclopropyl)methyl]pyrimidin-2-amine;ethyl 6-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyridine-3-carboxylate is sourced from PubChem (CID 158332322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).