2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine

C26H18ClF5N4 — CID 162578211

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine
SMILESCCC1CN=C(Nc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C26H18ClF5N4/c1-2-13-12-33-23(18-10-15(28)11-20(29)22(13)18)35-24-16-5-3-4-6-21(16)34-25(36-24)17-9-14(26(30,31)32)7-8-19(17)27/h3-11,13H,2,12H2,1H3,(H,33,34,35,36)
InChIKeyCRFSCQNEKMURKS-UHFFFAOYSA-N
MW516.90 g/mol
LogP7.61
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine

2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine (PubChem CID 162578211) has the molecular formula C26H18ClF5N4 and a molecular weight of 516.90 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine
PubChem CID162578211
Molecular FormulaC26H18ClF5N4
Molecular Weight516.90 g/mol
Exact Mass516.11
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine
SMILESCCC1CN=C(Nc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)c2cc(F)cc(F)c21
InChIInChI=1S/C26H18ClF5N4/c1-2-13-12-33-23(18-10-15(28)11-20(29)22(13)18)35-24-16-5-3-4-6-21(16)34-25(36-24)17-9-14(26(30,31)32)7-8-19(17)27/h3-11,13H,2,12H2,1H3,(H,33,34,35,36)
InChIKeyCRFSCQNEKMURKS-UHFFFAOYSA-N
XLogP7.61
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine (CID 162578211) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine is CCC1CN=C(Nc2nc(-c3cc(C(F)(F)F)ccc3Cl)nc3ccccc23)c2cc(F)cc(F)c21.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine?
The InChIKey is CRFSCQNEKMURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5N4/c1-2-13-12-33-23(18-10-15(28)11-20(29)22(13)18)35-24-16-5-3-4-6-21(16)34-25(36-24)17-9-14(26(30,31)32)7-8-19(17)27/h3-11,13H,2,12H2,1H3,(H,33,34,35,36).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine?
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine has a molecular weight of 516.90 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-ethyl-5,7-difluoro-3,4-dihydroisoquinolin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 162578211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).