1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea

C140H138F16N50O12 — CID 159583199

IUPAC1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
SMILESCONc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.CONc1nc(NC(=O)Nc2ccc3cnc(C)cc3c2)nc(C)c1F.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NO)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(N)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NO)cc(C(F)(F)F)n3)ccc2cn1
InChIInChI=1S/C21H24F3N7O.C21H26FN7O.C17H15F3N6O2.C17H17FN6O2.C16H13F3N6O2.C16H13F3N6O.C16H15FN6O2.C16H15FN6O/c1-13-9-15-10-16(6-5-14(15)12-26-13)27-20(32)30-19-28-17(21(22,23)24)11-18(29-19)25-7-4-8-31(2)3;1-13-10-16-11-17(7-6-15(16)12-24-13)26-21(30)28-20-25-14(2)18(22)19(27-20)23-8-5-9-29(3)4;1-9-5-11-6-12(4-3-10(11)8-21-9)22-16(27)25-15-23-13(17(18,19)20)7-14(24-15)26-28-2;1-9-6-12-7-13(5-4-11(12)8-19-9)21-17(25)23-16-20-10(2)14(18)15(22-16)24-26-3;1-8-4-10-5-11(3-2-9(10)7-20-8)21-15(26)24-14-22-12(16(17,18)19)6-13(23-14)25-27;1-8-4-10-5-11(3-2-9(10)7-21-8)22-15(26)25-14-23-12(16(17,18)19)6-13(20)24-14;1-8-5-11-6-12(4-3-10(11)7-18-8)20-16(24)22-15-19-9(2)13(17)14(21-15)23-25;1-8-5-11-6-12(4-3-10(11)7-19-8)21-16(24)23-15-20-9(2)13(17)14(18)22-15/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,27,28,29,30,32);6-7,10-12H,5,8-9H2,1-4H3,(H3,23,25,26,27,28,30);3-8H,1-2H3,(H3,22,23,24,25,26,27);4-8H,1-3H3,(H3,20,21,22,23,24,25);2-7,27H,1H3,(H3,21,22,23,24,25,26);2-7H,1H3,(H4,20,22,23,24,25,26);3-7,25H,1-2H3,(H3,19,20,21,22,23,24);3-7H,1-2H3,(H4,18,20,21,22,23,24)
InChIKeyMJGYCZYPFNOQKD-UHFFFAOYSA-N
MW3016.95 g/mol
LogP29.12
Rot. Bonds32

About 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea

1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea (PubChem CID 159583199) has the molecular formula C140H138F16N50O12 and a molecular weight of 3016.95 g/mol. Its IUPAC name is 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
PubChem CID159583199
Molecular FormulaC140H138F16N50O12
Molecular Weight3016.95 g/mol
Exact Mass3015.15
IUPAC Name1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
SMILESCONc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.CONc1nc(NC(=O)Nc2ccc3cnc(C)cc3c2)nc(C)c1F.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NO)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(N)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NO)cc(C(F)(F)F)n3)ccc2cn1
InChIInChI=1S/C21H24F3N7O.C21H26FN7O.C17H15F3N6O2.C17H17FN6O2.C16H13F3N6O2.C16H13F3N6O.C16H15FN6O2.C16H15FN6O/c1-13-9-15-10-16(6-5-14(15)12-26-13)27-20(32)30-19-28-17(21(22,23)24)11-18(29-19)25-7-4-8-31(2)3;1-13-10-16-11-17(7-6-15(16)12-24-13)26-21(30)28-20-25-14(2)18(22)19(27-20)23-8-5-9-29(3)4;1-9-5-11-6-12(4-3-10(11)8-21-9)22-16(27)25-15-23-13(17(18,19)20)7-14(24-15)26-28-2;1-9-6-12-7-13(5-4-11(12)8-19-9)21-17(25)23-16-20-10(2)14(18)15(22-16)24-26-3;1-8-4-10-5-11(3-2-9(10)7-20-8)21-15(26)24-14-22-12(16(17,18)19)6-13(23-14)25-27;1-8-4-10-5-11(3-2-9(10)7-21-8)22-15(26)25-14-23-12(16(17,18)19)6-13(20)24-14;1-8-5-11-6-12(4-3-10(11)7-18-8)20-16(24)22-15-19-9(2)13(17)14(21-15)23-25;1-8-5-11-6-12(4-3-10(11)7-19-8)21-16(24)23-15-20-9(2)13(17)14(18)22-15/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,27,28,29,30,32);6-7,10-12H,5,8-9H2,1-4H3,(H3,23,25,26,27,28,30);3-8H,1-2H3,(H3,22,23,24,25,26,27);4-8H,1-3H3,(H3,20,21,22,23,24,25);2-7,27H,1H3,(H3,21,22,23,24,25,26);2-7H,1H3,(H4,20,22,23,24,25,26);3-7,25H,1-2H3,(H3,19,20,21,22,23,24);3-7H,1-2H3,(H4,18,20,21,22,23,24)
InChIKeyMJGYCZYPFNOQKD-UHFFFAOYSA-N
XLogP29.12
TPSA828.02 Ų
H-Bond Donors26
H-Bond Acceptors46
Rotatable Bonds32
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003016.95
LogP ≤ 529.12
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;methyl sulfate
CID 168269041
8-(2,6-Difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-pyridin-3-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114370
5-fluoro-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine;2-methoxy-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 87964579
3-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)anilino]-N-methyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 118393546
[1-(2,6-difluorophenyl)-5-(4-fluoro-2-methylphenyl)-2-oxo-7-(2-pyridin-3-ylethylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl] 2,2,2-trifluoroacetate
CID 141604022
1-[[5-[[1-[3-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-isoquinolin-3-ylurea
CID 144516130
1-[4-[3-(Dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
CID 155451218
1-[4-[3-(Dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
CID 155451282
1-[4-[3-(Dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
CID 155451300
1-[4-Amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
CID 155451390
3-(2,2-difluoroethyl)-1-[4-[[4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
CID 156083758
1-[4-Amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(6-methylnaphthalen-2-yl)urea;1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(6-methylnaphthalen-2-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(7-methylnaphthalen-2-yl)urea
CID 157183505

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The IUPAC name of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea (CID 159583199) is 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea.
What is the SMILES notation for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The canonical SMILES for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea is CONc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc3cnc(C)cc3c2)n1.CONc1nc(NC(=O)Nc2ccc3cnc(C)cc3c2)nc(C)c1F.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(N)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NCCCN(C)C)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(C)c(F)c(NO)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(N)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NCCCN(C)C)cc(C(F)(F)F)n3)ccc2cn1.Cc1cc2cc(NC(=O)Nc3nc(NO)cc(C(F)(F)F)n3)ccc2cn1.
What is the InChIKey of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
The InChIKey is MJGYCZYPFNOQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O.C21H26FN7O.C17H15F3N6O2.C17H17FN6O2.C16H13F3N6O2.C16H13F3N6O.C16H15FN6O2.C16H15FN6O/c1-13-9-15-10-16(6-5-14(15)12-26-13)27-20(32)30-19-28-17(21(22,23)24)11-18(29-19)25-7-4-8-31(2)3;1-13-10-16-11-17(7-6-15(16)12-24-13)26-21(30)28-20-25-14(2)18(22)19(27-20)23-8-5-9-29(3)4;1-9-5-11-6-12(4-3-10(11)8-21-9)22-16(27)25-15-23-13(17(18,19)20)7-14(24-15)26-28-2;1-9-6-12-7-13(5-4-11(12)8-19-9)21-17(25)23-16-20-10(2)14(18)15(22-16)24-26-3;1-8-4-10-5-11(3-2-9(10)7-20-8)21-15(26)24-14-22-12(16(17,18)19)6-13(23-14)25-27;1-8-4-10-5-11(3-2-9(10)7-21-8)22-15(26)25-14-23-12(16(17,18)19)6-13(20)24-14;1-8-5-11-6-12(4-3-10(11)7-18-8)20-16(24)22-15-19-9(2)13(17)14(21-15)23-25;1-8-5-11-6-12(4-3-10(11)7-19-8)21-16(24)23-15-20-9(2)13(17)14(18)22-15/h5-6,9-12H,4,7-8H2,1-3H3,(H3,25,27,28,29,30,32);6-7,10-12H,5,8-9H2,1-4H3,(H3,23,25,26,27,28,30);3-8H,1-2H3,(H3,22,23,24,25,26,27);4-8H,1-3H3,(H3,20,21,22,23,24,25);2-7,27H,1H3,(H3,21,22,23,24,25,26);2-7H,1H3,(H4,20,22,23,24,25,26);3-7,25H,1-2H3,(H3,19,20,21,22,23,24);3-7H,1-2H3,(H4,18,20,21,22,23,24).
What are the key properties of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea?
1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea has a molecular weight of 3016.95 g/mol, XLogP of 29.12, 32 rotatable bonds, 26 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[5-fluoro-4-(methoxyamino)-6-methylpyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea is sourced from PubChem (CID 159583199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).