4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine

C102H117Br5F5N19O11 — CID 167707349

IUPAC4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CO)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(F)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C#N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C(N)=O.N#Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C27H34BrN5O5.C17H15BrFN3O2.C16H17BrFN3O.C16H15BrFN3.C10H20N2O3.C9H14N2.C7H2BrF2N/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6;1-8(2)14-15(9(3)4-5-20-14)22-12-7-10(18)6-11(19)13(12)16(23)21-17(22)24;1-8(2)14-15(9(3)4-5-20-14)21-12-7-10(17)6-11(18)13(12)16(19)22;1-9(2)15-16(10(3)4-5-20-15)21-14-7-11(17)6-13(18)12(14)8-19;1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13;1-6(2)9-8(10)7(3)4-5-11-9;8-4-1-6(9)5(3-11)7(10)2-4/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35);4-8H,1-3H3,(H,21,23,24);4-8,21H,1-3H3,(H2,19,22);4-7,9,21H,1-3H3;8,11,13H,4-7H2,1-3H3;4-6H,10H2,1-3H3;1-2H/t18-;;;;8-;;/m0...0../s1
InChIKeyZHJRWNHXFXLCHU-DGWQKROVSA-N
MW2279.69 g/mol
LogP21.43
Rot. Bonds16

About 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine

4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine (PubChem CID 167707349) has the molecular formula C102H117Br5F5N19O11 and a molecular weight of 2279.69 g/mol. Its IUPAC name is 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine.

Molecular Properties

Compound Name4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine
PubChem CID167707349
Molecular FormulaC102H117Br5F5N19O11
Molecular Weight2279.69 g/mol
Exact Mass2273.50
IUPAC Name4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine
SMILESCC(C)(C)OC(=O)N1CCN[C@H](CO)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(F)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C#N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C(N)=O.N#Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C27H34BrN5O5.C17H15BrFN3O2.C16H17BrFN3O.C16H15BrFN3.C10H20N2O3.C9H14N2.C7H2BrF2N/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6;1-8(2)14-15(9(3)4-5-20-14)22-12-7-10(18)6-11(19)13(12)16(23)21-17(22)24;1-8(2)14-15(9(3)4-5-20-14)21-12-7-10(17)6-11(18)13(12)16(19)22;1-9(2)15-16(10(3)4-5-20-15)21-14-7-11(17)6-13(18)12(14)8-19;1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13;1-6(2)9-8(10)7(3)4-5-11-9;8-4-1-6(9)5(3-11)7(10)2-4/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35);4-8H,1-3H3,(H,21,23,24);4-8,21H,1-3H3,(H2,19,22);4-7,9,21H,1-3H3;8,11,13H,4-7H2,1-3H3;4-6H,10H2,1-3H3;1-2H/t18-;;;;8-;;/m0...0../s1
InChIKeyZHJRWNHXFXLCHU-DGWQKROVSA-N
XLogP21.43
TPSA427.52 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002279.69
LogP ≤ 521.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate
CID 164840088
7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl 3-[2-[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxyethyl]piperazine-1-carboxylate;tert-butyl 13-bromo-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-17-oxo-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraene-5-carboxylate;(5-methyl-1H-indazol-4-yl)boronic acid
CID 167695677
tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 164839977
tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156768605
CID 158899730
CID 158899730
tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155344882
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 165159075
tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 164523536
7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione
CID 154593935
CID 160801718
CID 160801718
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine?
The IUPAC name of 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine (CID 167707349) is 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine.
What is the SMILES notation for 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine?
The canonical SMILES for 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine is CC(C)(C)OC(=O)N1CCN[C@H](CO)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(F)cc(Br)cc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2c(OC[C@@H]3CN(C(=O)OC(C)(C)C)CCN3)cc(Br)cc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C#N.Cc1ccnc(C(C)C)c1Nc1cc(Br)cc(F)c1C(N)=O.N#Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine?
The InChIKey is ZHJRWNHXFXLCHU-DGWQKROVSA-N. The full InChI is InChI=1S/C27H34BrN5O5.C17H15BrFN3O2.C16H17BrFN3O.C16H15BrFN3.C10H20N2O3.C9H14N2.C7H2BrF2N/c1-15(2)22-23(16(3)7-8-30-22)33-19-11-17(28)12-20(21(19)24(34)31-25(33)35)37-14-18-13-32(10-9-29-18)26(36)38-27(4,5)6;1-8(2)14-15(9(3)4-5-20-14)22-12-7-10(18)6-11(19)13(12)16(23)21-17(22)24;1-8(2)14-15(9(3)4-5-20-14)21-12-7-10(17)6-11(18)13(12)16(19)22;1-9(2)15-16(10(3)4-5-20-15)21-14-7-11(17)6-13(18)12(14)8-19;1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13;1-6(2)9-8(10)7(3)4-5-11-9;8-4-1-6(9)5(3-11)7(10)2-4/h7-8,11-12,15,18,29H,9-10,13-14H2,1-6H3,(H,31,34,35);4-8H,1-3H3,(H,21,23,24);4-8,21H,1-3H3,(H2,19,22);4-7,9,21H,1-3H3;8,11,13H,4-7H2,1-3H3;4-6H,10H2,1-3H3;1-2H/t18-;;;;8-;;/m0...0../s1.
What are the key properties of 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine?
4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine has a molecular weight of 2279.69 g/mol, XLogP of 21.43, 16 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluorobenzonitrile;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzamide;4-bromo-2-fluoro-6-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]benzonitrile;7-bromo-5-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)quinazoline-2,4-dione;tert-butyl (3S)-3-[[7-bromo-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,4-dioxoquinazolin-5-yl]oxymethyl]piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;4-methyl-2-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 167707349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).