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

C48H58N12O3S — CID 157307390

About 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

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 (PubChem CID 157307390) has the molecular formula C48H58N12O3S and a molecular weight of 883.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157307390
• Molecular Formula: C48H58N12O3S
• Molecular Weight: 883.14 g/mol
• Exact Mass: 882.45
• IUPAC Name: 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
• SMILES: Cc1cc(-c2ccnc(Nc3cn(C)nc3C)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cn(C)nc3C)n2)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H30N6OS.C22H28N6O2/c1-16-13-19(20-11-12-27-25(29-20)30-21-15-32(6)31-17(21)2)8-7-18(16)9-10-22(33)23-14-28-24(34-23)26(3,4)5;1-14-11-16(7-8-17(14)12-24-21(29)30-22(3,4)5)18-9-10-23-20(25-18)26-19-13-28(6)27-15(19)2/h7-8,11-15H,9-10H2,1-6H3,(H,27,29,30);7-11,13H,12H2,1-6H3,(H,24,29)(H,23,25,26)
• InChIKey: BCQILCCKWNGJNI-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 179.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.14
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2ccnc(Nc3cn(C)nc3C)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cn(C)nc3C)n2)ccc1CNC(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is BCQILCCKWNGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS.C22H28N6O2/c1-16-13-19(20-11-12-27-25(29-20)30-21-15-32(6)31-17(21)2)8-7-18(16)9-10-22(33)23-14-28-24(34-23)26(3,4)5;1-14-11-16(7-8-17(14)12-24-21(29)30-22(3,4)5)18-9-10-23-20(25-18)26-19-13-28(6)27-15(19)2/h7-8,11-15H,9-10H2,1-6H3,(H,27,29,30);7-11,13H,12H2,1-6H3,(H,24,29)(H,23,25,26).

What are the key properties of 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?

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 has a molecular weight of 883.14 g/mol, XLogP of 10.07, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157307390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).