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

C53H62F2N14O5S2 — CID 167607577

IUPACtert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26FN7OS.C21H25FN6O2.C8H11NO2S/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4;1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31);6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27);4H,1-3H3,(H,10,11)
InChIKeyKPAKYNOPLMJIQI-UHFFFAOYSA-N
MW1077.30 g/mol
LogP10.98
Rot. Bonds12

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

tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 167607577) has the molecular formula C53H62F2N14O5S2 and a molecular weight of 1077.30 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID167607577
Molecular FormulaC53H62F2N14O5S2
Molecular Weight1077.30 g/mol
Exact Mass1076.44
IUPAC Nametert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26FN7OS.C21H25FN6O2.C8H11NO2S/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4;1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31);6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27);4H,1-3H3,(H,10,11)
InChIKeyKPAKYNOPLMJIQI-UHFFFAOYSA-N
XLogP10.98
TPSA241.77 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.30
LogP ≤ 510.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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

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Related Compounds

2-tert-butyl-N-[[4-(6-chloropyridazin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyridazin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167677158
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 154930800
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
2-tert-butyl-N-[[2-methyl-4-(8-morpholin-4-yl-7H-purin-6-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118138977
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 167627775
2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid;methyl 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylate
CID 167704273
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 153096734
2-tert-butyl-N-[[4-[8-[3-(dimethylamino)pyrrolidin-1-yl]-7H-purin-6-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118138962
2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 167607577) is tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KPAKYNOPLMJIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS.C21H25FN6O2.C8H11NO2S/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4;1-13-8-14(6-7-15(13)9-24-20(29)30-21(2,3)4)18-17(22)11-23-19(27-18)26-16-10-25-28(5)12-16;1-8(2,3)7-9-4-5(12-7)6(10)11/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31);6-8,10-12H,9H2,1-5H3,(H,24,29)(H,23,26,27);4H,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid?
tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 1077.30 g/mol, XLogP of 10.98, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167607577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).