tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C26H30F3N7O2 — CID 146624950

About tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146624950) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146624950
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(N4CCC4)cc23)CC1
• InChI: InChI=1S/C26H30F3N7O2/c1-25(2,3)38-24(37)36-11-9-35(10-12-36)23-16-14-20(34-7-4-8-34)17(13-19(16)31-15-32-23)22-18(26(27,28)29)5-6-21(30)33-22/h5-6,13-15H,4,7-12H2,1-3H3,(H2,30,33)
• InChIKey: VLNDNCFSYVZDLU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 146624950) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(N4CCC4)cc23)CC1.

What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is VLNDNCFSYVZDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-25(2,3)38-24(37)36-11-9-35(10-12-36)23-16-14-20(34-7-4-8-34)17(13-19(16)31-15-32-23)22-18(26(27,28)29)5-6-21(30)33-22/h5-6,13-15H,4,7-12H2,1-3H3,(H2,30,33).

What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146624950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).