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

C51H60N14O4S2 — CID 167704273

IUPAC2-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
SMILESCOC(=O)c1sc(C(C)(C)C)nc1CNCc1ccc(-c2ccnc(Nc3cnn(C)c3)n2)cc1C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C26H31N7O2S.C25H29N7O2S/c1-16-11-17(20-9-10-28-25(32-20)30-19-13-29-33(5)15-19)7-8-18(16)12-27-14-21-22(23(34)35-6)36-24(31-21)26(2,3)4;1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h7-11,13,15,27H,12,14H2,1-6H3,(H,28,30,32);6-10,12,14,26H,11,13H2,1-5H3,(H,33,34)(H,27,29,31)
InChIKeyYWDKNTXLNYMQOS-UHFFFAOYSA-N
MW997.27 g/mol
LogP9.43
Rot. Bonds16

About 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

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 (PubChem CID 167704273) has the molecular formula C51H60N14O4S2 and a molecular weight of 997.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167704273
Molecular FormulaC51H60N14O4S2
Molecular Weight997.27 g/mol
Exact Mass996.44
IUPAC Name2-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
SMILESCOC(=O)c1sc(C(C)(C)C)nc1CNCc1ccc(-c2ccnc(Nc3cnn(C)c3)n2)cc1C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C26H31N7O2S.C25H29N7O2S/c1-16-11-17(20-9-10-28-25(32-20)30-19-13-29-33(5)15-19)7-8-18(16)12-27-14-21-22(23(34)35-6)36-24(31-21)26(2,3)4;1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h7-11,13,15,27H,12,14H2,1-6H3,(H,28,30,32);6-10,12,14,26H,11,13H2,1-5H3,(H,33,34)(H,27,29,31)
InChIKeyYWDKNTXLNYMQOS-UHFFFAOYSA-N
XLogP9.43
TPSA224.70 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.27
LogP ≤ 59.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
CID 135294488
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 118139723
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 149109047
1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
CID 118139529
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-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
CID 118139403
2-tert-butyl-5-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
CID 118139441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(C(C)(C)C)nc1CNCc1ccc(-c2ccnc(Nc3cnn(C)c3)n2)cc1C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is YWDKNTXLNYMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S.C25H29N7O2S/c1-16-11-17(20-9-10-28-25(32-20)30-19-13-29-33(5)15-19)7-8-18(16)12-27-14-21-22(23(34)35-6)36-24(31-21)26(2,3)4;1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h7-11,13,15,27H,12,14H2,1-6H3,(H,28,30,32);6-10,12,14,26H,11,13H2,1-5H3,(H,33,34)(H,27,29,31).
What are the key properties of 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?
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 has a molecular weight of 997.27 g/mol, XLogP of 9.43, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167704273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).