tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C36H44F3N11O4 — CID 91433748

About tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 91433748) has the molecular formula C36H44F3N11O4 and a molecular weight of 751.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 91433748
• Molecular Formula: C36H44F3N11O4
• Molecular Weight: 751.82 g/mol
• Exact Mass: 751.35
• IUPAC Name: tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1N(c1cc(NCCN2CCOCC2)ncn1)c1ncn[nH]1
• InChI: InChI=1S/C36H44F3N11O4/c1-24-5-6-27(20-29(24)50(33-43-23-44-46-33)31-21-30(41-22-42-31)40-7-8-47-13-15-53-16-14-47)45-32(51)25-17-26(36(37,38)39)19-28(18-25)48-9-11-49(12-10-48)34(52)54-35(2,3)4/h5-6,17-23H,7-16H2,1-4H3,(H,45,51)(H,40,41,42)(H,43,44,46)
• InChIKey: CGLZLIRUKDRJEQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 156.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.82
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 91433748) is tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1N(c1cc(NCCN2CCOCC2)ncn1)c1ncn[nH]1.

What is the InChIKey of tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is CGLZLIRUKDRJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N11O4/c1-24-5-6-27(20-29(24)50(33-43-23-44-46-33)31-21-30(41-22-42-31)40-7-8-47-13-15-53-16-14-47)45-32(51)25-17-26(36(37,38)39)19-28(18-25)48-9-11-49(12-10-48)34(52)54-35(2,3)4/h5-6,17-23H,7-16H2,1-4H3,(H,45,51)(H,40,41,42)(H,43,44,46).

What are the key properties of tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 751.82 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 91433748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).