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

C23H24ClF3N6O2 — CID 146625041

IUPACtert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H24ClF3N6O2/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31)
InChIKeyGPDGCSXFJRENPM-UHFFFAOYSA-N
MW508.93 g/mol
LogP5.00
Rot. Bonds2

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

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625041) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625041
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H24ClF3N6O2/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31)
InChIKeyGPDGCSXFJRENPM-UHFFFAOYSA-N
XLogP5.00
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 55.00
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-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625041) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is GPDGCSXFJRENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O2/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31).
What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 508.93 g/mol, XLogP of 5.00, 2 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-chloroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).