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

C25H27F5N6O2 — CID 146625114

IUPACtert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1
InChIInChI=1S/C25H27F5N6O2/c1-23(2,3)38-22(37)36-9-7-35(8-10-36)21-15-11-17(24(4,26)27)14(12-18(15)32-13-33-21)20-16(25(28,29)30)5-6-19(31)34-20/h5-6,11-13H,7-10H2,1-4H3,(H2,31,34)
InChIKeyAJMZYAMICNOJKS-UHFFFAOYSA-N
MW538.52 g/mol
LogP5.46
Rot. Bonds3

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

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625114) has the molecular formula C25H27F5N6O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625114
Molecular FormulaC25H27F5N6O2
Molecular Weight538.52 g/mol
Exact Mass538.21
IUPAC Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1
InChIInChI=1S/C25H27F5N6O2/c1-23(2,3)38-22(37)36-9-7-35(8-10-36)21-15-11-17(24(4,26)27)14(12-18(15)32-13-33-21)20-16(25(28,29)30)5-6-19(31)34-20/h5-6,11-13H,7-10H2,1-4H3,(H2,31,34)
InChIKeyAJMZYAMICNOJKS-UHFFFAOYSA-N
XLogP5.46
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 146625114) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is AJMZYAMICNOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O2/c1-23(2,3)38-22(37)36-9-7-35(8-10-36)21-15-11-17(24(4,26)27)14(12-18(15)32-13-33-21)20-16(25(28,29)30)5-6-19(31)34-20/h5-6,11-13H,7-10H2,1-4H3,(H2,31,34).
What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 538.52 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).