2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone

C26H23F2N5O3 — CID 147156857

IUPAC2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone
SMILESO=C(Cc1ccc2nc(-c3cnccn3)nc(Nc3cccc(OC(F)F)c3)c2c1)C1CCOCC1
InChIInChI=1S/C26H23F2N5O3/c27-26(28)36-19-3-1-2-18(14-19)31-24-20-12-16(13-23(34)17-6-10-35-11-7-17)4-5-21(20)32-25(33-24)22-15-29-8-9-30-22/h1-5,8-9,12,14-15,17,26H,6-7,10-11,13H2,(H,31,32,33)
InChIKeyBVBJZFAJGPLWDY-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.97
Rot. Bonds8

About 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone

2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone (PubChem CID 147156857) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone
PubChem CID147156857
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone
SMILESO=C(Cc1ccc2nc(-c3cnccn3)nc(Nc3cccc(OC(F)F)c3)c2c1)C1CCOCC1
InChIInChI=1S/C26H23F2N5O3/c27-26(28)36-19-3-1-2-18(14-19)31-24-20-12-16(13-23(34)17-6-10-35-11-7-17)4-5-21(20)32-25(33-24)22-15-29-8-9-30-22/h1-5,8-9,12,14-15,17,26H,6-7,10-11,13H2,(H,31,32,33)
InChIKeyBVBJZFAJGPLWDY-UHFFFAOYSA-N
XLogP4.97
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone
CID 148987571
2-pyrazin-2-yl-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
CID 71180611
N-[3-(difluoromethoxy)phenyl]-7-methoxy-6-(2-methoxyethoxy)-2-pyridin-3-ylquinazolin-4-amine
CID 71180101
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784
2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171949103
N-(4-fluoro-3-methylphenyl)-2-pyrazin-2-ylquinazolin-4-amine
CID 144500782
6-chloro-N-(3-chloro-5-methylphenyl)-2-pyrazin-2-ylquinazolin-4-amine
CID 144500597
N-[3-(difluoromethoxy)phenyl]-6-(oxolan-2-ylmethoxy)pyridine-3-carboxamide
CID 121017303
5-[3-(difluoromethoxy)phenyl]-2-pyrazin-2-ylquinazoline-4,6-diamine
CID 67298464
sodium;2-amino-5-nitrobenzamide;azane;bis(N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide);4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;N-[3-(difluoromethoxy)phenyl]-6-nitro-2-pyrazin-2-ylquinazolin-4-amine;ethanol;hydroxylamine;iron;methane;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide;hydrochloride
CID 158413111
1-(oxan-4-yl)-2-pyrimidin-2-ylethanone
CID 116833106
2-(3-chlorophenyl)-1-(oxan-4-yl)ethanone
CID 62906043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone (CID 147156857) is 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone is O=C(Cc1ccc2nc(-c3cnccn3)nc(Nc3cccc(OC(F)F)c3)c2c1)C1CCOCC1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone?
The InChIKey is BVBJZFAJGPLWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c27-26(28)36-19-3-1-2-18(14-19)31-24-20-12-16(13-23(34)17-6-10-35-11-7-17)4-5-21(20)32-25(33-24)22-15-29-8-9-30-22/h1-5,8-9,12,14-15,17,26H,6-7,10-11,13H2,(H,31,32,33).
What are the key properties of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone?
2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone has a molecular weight of 491.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 147156857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).