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

C82H92BrF2N19O7S3 — CID 158932702

IUPACN-[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
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.COC(=O)c1cc(C)c(Br)s1.Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1cc(C(=O)O)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1ncc(-c2ccnc(N)n2)n1C(C)C
InChIInChI=1S/C29H28FN7OS.C17H19FN2O2.C17H19N5O2S.C11H15N5.C7H7BrO2S.CH4/c1-16(2)37-18(4)33-15-25(37)23-11-12-32-29(35-23)36-28-17(3)13-26(39-28)27(38)34-24-14-20(7-10-22(24)31)19-5-8-21(30)9-6-19;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-9(2)22-11(4)19-8-13(22)12-5-6-18-17(20-12)21-15-10(3)7-14(25-15)16(23)24;1-7(2)16-8(3)14-6-10(16)9-4-5-13-11(12)15-9;1-4-3-5(7(9)10-2)11-6(4)8;/h5-16H,31H2,1-4H3,(H,34,38)(H,32,35,36);4-10H,19H2,1-3H3,(H,20,21);5-9H,1-4H3,(H,23,24)(H,18,20,21);4-7H,1-3H3,(H2,12,13,15);3H,1-2H3;1H4
InChIKeyJJGOWYFCMJRXLH-UHFFFAOYSA-N
MW1669.86 g/mol
LogP20.50
Rot. Bonds17

About 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

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 (PubChem CID 158932702) has the molecular formula C82H92BrF2N19O7S3 and a molecular weight of 1669.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158932702
Molecular FormulaC82H92BrF2N19O7S3
Molecular Weight1669.86 g/mol
Exact Mass1667.57
IUPAC NameN-[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
SMILESC.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.COC(=O)c1cc(C)c(Br)s1.Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1cc(C(=O)O)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1ncc(-c2ccnc(N)n2)n1C(C)C
InChIInChI=1S/C29H28FN7OS.C17H19FN2O2.C17H19N5O2S.C11H15N5.C7H7BrO2S.CH4/c1-16(2)37-18(4)33-15-25(37)23-11-12-32-29(35-23)36-28-17(3)13-26(39-28)27(38)34-24-14-20(7-10-22(24)31)19-5-8-21(30)9-6-19;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-9(2)22-11(4)19-8-13(22)12-5-6-18-17(20-12)21-15-10(3)7-14(25-15)16(23)24;1-7(2)16-8(3)14-6-10(16)9-4-5-13-11(12)15-9;1-4-3-5(7(9)10-2)11-6(4)8;/h5-16H,31H2,1-4H3,(H,34,38)(H,32,35,36);4-10H,19H2,1-3H3,(H,20,21);5-9H,1-4H3,(H,23,24)(H,18,20,21);4-7H,1-3H3,(H2,12,13,15);3H,1-2H3;1H4
InChIKeyJJGOWYFCMJRXLH-UHFFFAOYSA-N
XLogP20.50
TPSA363.95 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.86
LogP ≤ 520.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methane;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
CID 160088766
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxamide;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;ethyl 2-bromo-1,3-thiazole-5-carboxylate;methane;4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine;2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 160218271
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
1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 167634735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1N.COC(=O)c1cc(C)c(Br)s1.Cc1cc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1cc(C(=O)O)sc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.Cc1ncc(-c2ccnc(N)n2)n1C(C)C.
What is the InChIKey of 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?
The InChIKey is JJGOWYFCMJRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7OS.C17H19FN2O2.C17H19N5O2S.C11H15N5.C7H7BrO2S.CH4/c1-16(2)37-18(4)33-15-25(37)23-11-12-32-29(35-23)36-28-17(3)13-26(39-28)27(38)34-24-14-20(7-10-22(24)31)19-5-8-21(30)9-6-19;1-17(2,3)22-16(21)20-15-9-6-12(10-14(15)19)11-4-7-13(18)8-5-11;1-9(2)22-11(4)19-8-13(22)12-5-6-18-17(20-12)21-15-10(3)7-14(25-15)16(23)24;1-7(2)16-8(3)14-6-10(16)9-4-5-13-11(12)15-9;1-4-3-5(7(9)10-2)11-6(4)8;/h5-16H,31H2,1-4H3,(H,34,38)(H,32,35,36);4-10H,19H2,1-3H3,(H,20,21);5-9H,1-4H3,(H,23,24)(H,18,20,21);4-7H,1-3H3,(H2,12,13,15);3H,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1669.86 g/mol, XLogP of 20.50, 17 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158932702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).