N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate

C88H105BrF3N25O8S5 — CID 160508246

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc(Br)s1.Cc1ncc(-c2nc(N)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)s3)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C.Cc1ncc(C(=O)/C=C/N(C)C)n1C(C)C.[H]N=C(N)N
InChIInChI=1S/C26H24FN7OS2.C16H16FN5O2S.C15H18N2O2S.C12H19N3O.C11H14FN5.C6H5BrO2S.CH5N3.CH4/c1-14(2)34-15(3)29-13-20(34)24-17(27)12-30-26(33-24)32-23-9-8-22(37-23)25(35)31-19-11-16(6-7-18(19)28)21-5-4-10-36-21;1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-9(2)15-10(3)13-8-11(15)12(16)6-7-14(4)5;1-6(2)17-7(3)14-5-9(17)10-8(12)4-15-11(13)16-10;1-9-6(8)4-2-3-5(7)10-4;2-1(3)4;/h4-14H,28H2,1-3H3,(H,31,35)(H,30,32,33);4-8H,1-3H3,(H,23,24)(H,19,20,21);4-9H,16H2,1-3H3,(H,17,18);6-9H,1-5H3;4-6H,1-3H3,(H2,13,15,16);2-3H,1H3;(H5,2,3,4);1H4/b;;;7-6+;;;;
InChIKeyQSRVXVXWDPJUSB-XSUMFIJZSA-N
MW1938.21 g/mol
LogP20.71
Rot. Bonds21

About N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate

N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate (PubChem CID 160508246) has the molecular formula C88H105BrF3N25O8S5 and a molecular weight of 1938.21 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate
PubChem CID160508246
Molecular FormulaC88H105BrF3N25O8S5
Molecular Weight1938.21 g/mol
Exact Mass1935.63
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc(Br)s1.Cc1ncc(-c2nc(N)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)s3)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C.Cc1ncc(C(=O)/C=C/N(C)C)n1C(C)C.[H]N=C(N)N
InChIInChI=1S/C26H24FN7OS2.C16H16FN5O2S.C15H18N2O2S.C12H19N3O.C11H14FN5.C6H5BrO2S.CH5N3.CH4/c1-14(2)34-15(3)29-13-20(34)24-17(27)12-30-26(33-24)32-23-9-8-22(37-23)25(35)31-19-11-16(6-7-18(19)28)21-5-4-10-36-21;1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-9(2)15-10(3)13-8-11(15)12(16)6-7-14(4)5;1-6(2)17-7(3)14-5-9(17)10-8(12)4-15-11(13)16-10;1-9-6(8)4-2-3-5(7)10-4;2-1(3)4;/h4-14H,28H2,1-3H3,(H,31,35)(H,30,32,33);4-8H,1-3H3,(H,23,24)(H,19,20,21);4-9H,16H2,1-3H3,(H,17,18);6-9H,1-5H3;4-6H,1-3H3,(H2,13,15,16);2-3H,1H3;(H5,2,3,4);1H4/b;;;7-6+;;;;
InChIKeyQSRVXVXWDPJUSB-XSUMFIJZSA-N
XLogP20.71
TPSA477.97 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001938.21
LogP ≤ 520.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate with MolForge

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-methyl-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;methane;methyl 5-bromo-4-methylthiophene-2-carboxylate;4-methyl-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 158932702
(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;guanidine;N-hydroxy-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;methyl 5-bromothiophene-2-carboxylate;4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid
CID 161841050

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate (CID 160508246) is N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate is C.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc(Br)s1.Cc1ncc(-c2nc(N)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)s3)ncc2F)n1C(C)C.Cc1ncc(-c2nc(Nc3ccc(C(=O)O)s3)ncc2F)n1C(C)C.Cc1ncc(C(=O)/C=C/N(C)C)n1C(C)C.[H]N=C(N)N.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate?
The InChIKey is QSRVXVXWDPJUSB-XSUMFIJZSA-N. The full InChI is InChI=1S/C26H24FN7OS2.C16H16FN5O2S.C15H18N2O2S.C12H19N3O.C11H14FN5.C6H5BrO2S.CH5N3.CH4/c1-14(2)34-15(3)29-13-20(34)24-17(27)12-30-26(33-24)32-23-9-8-22(37-23)25(35)31-19-11-16(6-7-18(19)28)21-5-4-10-36-21;1-8(2)22-9(3)18-7-11(22)14-10(17)6-19-16(21-14)20-13-5-4-12(25-13)15(23)24;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-9(2)15-10(3)13-8-11(15)12(16)6-7-14(4)5;1-6(2)17-7(3)14-5-9(17)10-8(12)4-15-11(13)16-10;1-9-6(8)4-2-3-5(7)10-4;2-1(3)4;/h4-14H,28H2,1-3H3,(H,31,35)(H,30,32,33);4-8H,1-3H3,(H,23,24)(H,19,20,21);4-9H,16H2,1-3H3,(H,17,18);6-9H,1-5H3;4-6H,1-3H3,(H2,13,15,16);2-3H,1H3;(H5,2,3,4);1H4/b;;;7-6+;;;;.
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate?
N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate has a molecular weight of 1938.21 g/mol, XLogP of 20.71, 21 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;(E)-3-(dimethylamino)-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one;5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;5-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;guanidine;methane;methyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 160508246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).