tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate

C28H29FN6O4 — CID 59460878

About tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate

tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate (PubChem CID 59460878) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate
• PubChem CID: 59460878
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)n3ncnc3n2)ccc1F
• InChI: InChI=1S/C28H29FN6O4/c1-16-10-18(6-8-20(16)26(38)39-28(3,4)5)14-31-25(37)23-12-22(34-27-32-15-33-35(23)27)24(36)30-13-19-7-9-21(29)17(2)11-19/h6-12,15H,13-14H2,1-5H3,(H,30,36)(H,31,37)
• InChIKey: ZENXKHVQBOFKOD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate?

The IUPAC name of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate (CID 59460878) is tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate.

What is the SMILES notation for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate?

The canonical SMILES for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)OC(C)(C)C)c(C)c3)n3ncnc3n2)ccc1F.

What is the InChIKey of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate?

The InChIKey is ZENXKHVQBOFKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-16-10-18(6-8-20(16)26(38)39-28(3,4)5)14-31-25(37)23-12-22(34-27-32-15-33-35(23)27)24(36)30-13-19-7-9-21(29)17(2)11-19/h6-12,15H,13-14H2,1-5H3,(H,30,36)(H,31,37).

What are the key properties of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate?

tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate has a molecular weight of 532.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoate is sourced from PubChem (CID 59460878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).