N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C26H21F3N4O — CID 142126258

IUPACN-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c(OC)cccc23)c2ccccc21
InChIInChI=1S/C26H21F3N4O/c1-3-20-15-9-4-5-10-16(15)23(30-20)32-25-18-12-8-14-21(34-2)22(18)31-24(33-25)17-11-6-7-13-19(17)26(27,28)29/h4-14,20H,3H2,1-2H3,(H,30,31,32,33)
InChIKeyWDZAXAHFYFGIHO-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.65
Rot. Bonds4

About N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 142126258) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID142126258
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC NameN-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c(OC)cccc23)c2ccccc21
InChIInChI=1S/C26H21F3N4O/c1-3-20-15-9-4-5-10-16(15)23(30-20)32-25-18-12-8-14-21(34-2)22(18)31-24(33-25)17-11-6-7-13-19(17)26(27,28)29/h4-14,20H,3H2,1-2H3,(H,30,31,32,33)
InChIKeyWDZAXAHFYFGIHO-UHFFFAOYSA-N
XLogP6.65
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 142126258) is N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is CCC1N=C(Nc2nc(-c3ccccc3C(F)(F)F)nc3c(OC)cccc23)c2ccccc21.
What is the InChIKey of N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is WDZAXAHFYFGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-3-20-15-9-4-5-10-16(15)23(30-20)32-25-18-12-8-14-21(34-2)22(18)31-24(33-25)17-11-6-7-13-19(17)26(27,28)29/h4-14,20H,3H2,1-2H3,(H,30,31,32,33).
What are the key properties of N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 462.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-3H-isoindol-1-yl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 142126258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).