tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

C56H65F2N11O5S2 — CID 157212570

IUPACtert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2cc(Nc3cnn(C)c3)ccc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H27FN6OS.C23H27FN4O2.C8H11NO2S/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4;1-15-10-16(6-7-17(15)12-25-22(29)30-23(2,3)4)20-11-18(8-9-21(20)24)27-19-13-26-28(5)14-19;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31);6-11,13-14,27H,12H2,1-5H3,(H,25,29);4H,1-3H3,(H,10,11)
InChIKeyASAYAOKJFXTBBP-UHFFFAOYSA-N
MW1074.34 g/mol
LogP13.08
Rot. Bonds13

About tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one

tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (PubChem CID 157212570) has the molecular formula C56H65F2N11O5S2 and a molecular weight of 1074.34 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
PubChem CID157212570
Molecular FormulaC56H65F2N11O5S2
Molecular Weight1074.34 g/mol
Exact Mass1073.46
IUPAC Nametert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2cc(Nc3cnn(C)c3)ccc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H27FN6OS.C23H27FN4O2.C8H11NO2S/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4;1-15-10-16(6-7-17(15)12-25-22(29)30-23(2,3)4)20-11-18(8-9-21(20)24)27-19-13-26-28(5)14-19;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31);6-11,13-14,27H,12H2,1-5H3,(H,25,29);4H,1-3H3,(H,10,11)
InChIKeyASAYAOKJFXTBBP-UHFFFAOYSA-N
XLogP13.08
TPSA203.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.34
LogP ≤ 513.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one with MolForge

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Related Compounds

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide;deuterio(fluoro)methane;methane;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 161897923
tert-butyl N-[2-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]carbamate
CID 118155879
(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118155937
tert-butyl N-[(2S)-1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate
CID 118155947
3-[4-[[4-[4-[[(2-Tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 122639037
Tert-butyl 3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 122639048
tert-butyl (3R)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 122639049
tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate
CID 123937943
tert-butyl N-[1-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-hydroxypropan-2-yl]carbamate;ethane
CID 144863201
3-[4-[[4-[4-[[(2-Tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 144863229
(2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
CID 147588442
tert-butyl N-[[4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 157307390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (CID 157212570) is tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is CC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2cc(Nc3cnn(C)c3)ccc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The InChIKey is ASAYAOKJFXTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS.C23H27FN4O2.C8H11NO2S/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4;1-15-10-16(6-7-17(15)12-25-22(29)30-23(2,3)4)20-11-18(8-9-21(20)24)27-19-13-26-28(5)14-19;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31);6-11,13-14,27H,12H2,1-5H3,(H,25,29);4H,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one has a molecular weight of 1074.34 g/mol, XLogP of 13.08, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-fluoro-5-[(1-methylpyrazol-4-yl)amino]phenyl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 157212570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).