2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H29F6N5O — CID 22030029

IUPAC2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCOC1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C30H29F6N5O/c1-2-42-22-11-15-41(16-12-22)17-13-26-39-25-18-19(27-24(30(34,35)36)4-3-14-37-27)5-10-23(25)28(40-26)38-21-8-6-20(7-9-21)29(31,32)33/h3-10,14,18,22H,2,11-13,15-17H2,1H3,(H,38,39,40)
InChIKeyJGLFMHMSTFLKLP-UHFFFAOYSA-N
MW589.58 g/mol
LogP7.52
Rot. Bonds8

About 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030029) has the molecular formula C30H29F6N5O and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030029
Molecular FormulaC30H29F6N5O
Molecular Weight589.58 g/mol
Exact Mass589.23
IUPAC Name2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCOC1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C30H29F6N5O/c1-2-42-22-11-15-41(16-12-22)17-13-26-39-25-18-19(27-24(30(34,35)36)4-3-14-37-27)5-10-23(25)28(40-26)38-21-8-6-20(7-9-21)29(31,32)33/h3-10,14,18,22H,2,11-13,15-17H2,1H3,(H,38,39,40)
InChIKeyJGLFMHMSTFLKLP-UHFFFAOYSA-N
XLogP7.52
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030029) is 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCOC1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is JGLFMHMSTFLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O/c1-2-42-22-11-15-41(16-12-22)17-13-26-39-25-18-19(27-24(30(34,35)36)4-3-14-37-27)5-10-23(25)28(40-26)38-21-8-6-20(7-9-21)29(31,32)33/h3-10,14,18,22H,2,11-13,15-17H2,1H3,(H,38,39,40).
What are the key properties of 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 589.58 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxypiperidin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).