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

C25H28ClF3N6O2 — CID 146625215

IUPACtert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O2/c1-5-14-10-19(30)33-21(20(14)25(27,28)29)15-12-18-16(11-17(15)26)22(32-13-31-18)34-6-8-35(9-7-34)23(36)37-24(2,3)4/h10-13H,5-9H2,1-4H3,(H2,30,33)
InChIKeyJJKOKGPCSHCOON-UHFFFAOYSA-N
MW536.99 g/mol
LogP5.57
Rot. Bonds3

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

tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625215) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625215
Molecular FormulaC25H28ClF3N6O2
Molecular Weight536.99 g/mol
Exact Mass536.19
IUPAC Nametert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O2/c1-5-14-10-19(30)33-21(20(14)25(27,28)29)15-12-18-16(11-17(15)26)22(32-13-31-18)34-6-8-35(9-7-34)23(36)37-24(2,3)4/h10-13H,5-9H2,1-4H3,(H2,30,33)
InChIKeyJJKOKGPCSHCOON-UHFFFAOYSA-N
XLogP5.57
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 55.57
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-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625215) is tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is CCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is JJKOKGPCSHCOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-5-14-10-19(30)33-21(20(14)25(27,28)29)15-12-18-16(11-17(15)26)22(32-13-31-18)34-6-8-35(9-7-34)23(36)37-24(2,3)4/h10-13H,5-9H2,1-4H3,(H2,30,33).
What are the key properties of tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 536.99 g/mol, XLogP of 5.57, 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-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).