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

C28H27F2N5O3 — CID 148987571

IUPAC2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone
SMILESCOC1CCC(C(=O)Cc2ccc3nc(-c4cnccn4)nc(Nc4cccc(OC(F)F)c4)c3c2)CC1
InChIInChI=1S/C28H27F2N5O3/c1-37-20-8-6-18(7-9-20)25(36)14-17-5-10-23-22(13-17)26(35-27(34-23)24-16-31-11-12-32-24)33-19-3-2-4-21(15-19)38-28(29)30/h2-5,10-13,15-16,18,20,28H,6-9,14H2,1H3,(H,33,34,35)
InChIKeyPXBGQIVGBOWMOO-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.75
Rot. Bonds9

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

2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone (PubChem CID 148987571) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone
PubChem CID148987571
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone
SMILESCOC1CCC(C(=O)Cc2ccc3nc(-c4cnccn4)nc(Nc4cccc(OC(F)F)c4)c3c2)CC1
InChIInChI=1S/C28H27F2N5O3/c1-37-20-8-6-18(7-9-20)25(36)14-17-5-10-23-22(13-17)26(35-27(34-23)24-16-31-11-12-32-24)33-19-3-2-4-21(15-19)38-28(29)30/h2-5,10-13,15-16,18,20,28H,6-9,14H2,1H3,(H,33,34,35)
InChIKeyPXBGQIVGBOWMOO-UHFFFAOYSA-N
XLogP5.75
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone?
The IUPAC name of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone (CID 148987571) is 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone is COC1CCC(C(=O)Cc2ccc3nc(-c4cnccn4)nc(Nc4cccc(OC(F)F)c4)c3c2)CC1.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone?
The InChIKey is PXBGQIVGBOWMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-37-20-8-6-18(7-9-20)25(36)14-17-5-10-23-22(13-17)26(35-27(34-23)24-16-31-11-12-32-24)33-19-3-2-4-21(15-19)38-28(29)30/h2-5,10-13,15-16,18,20,28H,6-9,14H2,1H3,(H,33,34,35).
What are the key properties of 2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone?
2-[4-[3-(difluoromethoxy)anilino]-2-pyrazin-2-ylquinazolin-6-yl]-1-(4-methoxycyclohexyl)ethanone has a molecular weight of 519.55 g/mol, XLogP of 5.75, 9 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-(4-methoxycyclohexyl)ethanone is sourced from PubChem (CID 148987571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).