N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine

C26H17F3N4O — CID 70789666

IUPACN-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C26H17F3N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)34-26(28)29)31-25-21-6-1-2-7-23(21)32-24(33-25)16-10-12-30-13-11-16/h1-15,26H,(H,31,32,33)
InChIKeyJZSSUIMBJGNKHO-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.84
Rot. Bonds6

About N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine

N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789666) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789666
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC NameN-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESFc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C26H17F3N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)34-26(28)29)31-25-21-6-1-2-7-23(21)32-24(33-25)16-10-12-30-13-11-16/h1-15,26H,(H,31,32,33)
InChIKeyJZSSUIMBJGNKHO-UHFFFAOYSA-N
XLogP6.84
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789666) is N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine is Fc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)ccc1-c1cccc(OC(F)F)c1.
What is the InChIKey of N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is JZSSUIMBJGNKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-22-15-18(8-9-20(22)17-4-3-5-19(14-17)34-26(28)29)31-25-21-6-1-2-7-23(21)32-24(33-25)16-10-12-30-13-11-16/h1-15,26H,(H,31,32,33).
What are the key properties of N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 458.44 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(difluoromethoxy)phenyl]-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).