methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate

C28H27F3N4O3 — CID 142908972

IUPACmethyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate
SMILESCOC(=O)COCc1nc(Nc2ccc(C(C)(C)C)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C28H27F3N4O3/c1-27(2,3)18-8-10-19(11-9-18)33-26-20-12-7-17(25-21(28(29,30)31)6-5-13-32-25)14-22(20)34-23(35-26)15-38-16-24(36)37-4/h5-14H,15-16H2,1-4H3,(H,33,34,35)
InChIKeyPLPXJGPRMKAJMX-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.44
Rot. Bonds7

About methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate

methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate (PubChem CID 142908972) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate
PubChem CID142908972
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Namemethyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate
SMILESCOC(=O)COCc1nc(Nc2ccc(C(C)(C)C)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C28H27F3N4O3/c1-27(2,3)18-8-10-19(11-9-18)33-26-20-12-7-17(25-21(28(29,30)31)6-5-13-32-25)14-22(20)34-23(35-26)15-38-16-24(36)37-4/h5-14H,15-16H2,1-4H3,(H,33,34,35)
InChIKeyPLPXJGPRMKAJMX-UHFFFAOYSA-N
XLogP6.44
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate?
The IUPAC name of methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate (CID 142908972) is methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate?
The canonical SMILES for methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate is COC(=O)COCc1nc(Nc2ccc(C(C)(C)C)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate?
The InChIKey is PLPXJGPRMKAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-27(2,3)18-8-10-19(11-9-18)33-26-20-12-7-17(25-21(28(29,30)31)6-5-13-32-25)14-22(20)34-23(35-26)15-38-16-24(36)37-4/h5-14H,15-16H2,1-4H3,(H,33,34,35).
What are the key properties of methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate?
methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate has a molecular weight of 524.54 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methoxy]acetate is sourced from PubChem (CID 142908972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).