N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

C27H17ClF4N4O — CID 71274246

IUPACN-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H17ClF4N4O/c1-37-20-10-17(9-18(12-20)27(30,31)32)15-4-7-24-21(11-15)26(34-19-5-6-23(29)22(28)13-19)36-25(35-24)16-3-2-8-33-14-16/h2-14H,1H3,(H,34,35,36)
InChIKeyLMYAPVURMLJFPA-UHFFFAOYSA-N
MW524.91 g/mol
LogP7.92
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71274246) has the molecular formula C27H17ClF4N4O and a molecular weight of 524.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71274246
Molecular FormulaC27H17ClF4N4O
Molecular Weight524.91 g/mol
Exact Mass524.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H17ClF4N4O/c1-37-20-10-17(9-18(12-20)27(30,31)32)15-4-7-24-21(11-15)26(34-19-5-6-23(29)22(28)13-19)36-25(35-24)16-3-2-8-33-14-16/h2-14H,1H3,(H,34,35,36)
InChIKeyLMYAPVURMLJFPA-UHFFFAOYSA-N
XLogP7.92
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.91
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (CID 71274246) is N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is COc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is LMYAPVURMLJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N4O/c1-37-20-10-17(9-18(12-20)27(30,31)32)15-4-7-24-21(11-15)26(34-19-5-6-23(29)22(28)13-19)36-25(35-24)16-3-2-8-33-14-16/h2-14H,1H3,(H,34,35,36).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 524.91 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[3-methoxy-5-(trifluoromethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71274246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).