[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone

C27H25BrFN5O3 — CID 118884432

IUPAC[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1CCc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H25BrFN5O3/c1-36-25-14-21-24(31-16-32-26(21)33-23-7-4-19(28)13-22(23)29)12-17(25)2-5-20-6-3-18(15-30-20)27(35)34-8-10-37-11-9-34/h3-4,6-7,12-16H,2,5,8-11H2,1H3,(H,31,32,33)
InChIKeyMJRGMYXTYURISY-UHFFFAOYSA-N
MW566.43 g/mol
LogP4.94
Rot. Bonds7

About [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 118884432) has the molecular formula C27H25BrFN5O3 and a molecular weight of 566.43 g/mol. Its IUPAC name is [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID118884432
Molecular FormulaC27H25BrFN5O3
Molecular Weight566.43 g/mol
Exact Mass565.11
IUPAC Name[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1CCc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H25BrFN5O3/c1-36-25-14-21-24(31-16-32-26(21)33-23-7-4-19(28)13-22(23)29)12-17(25)2-5-20-6-3-18(15-30-20)27(35)34-8-10-37-11-9-34/h3-4,6-7,12-16H,2,5,8-11H2,1H3,(H,31,32,33)
InChIKeyMJRGMYXTYURISY-UHFFFAOYSA-N
XLogP4.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 118884432) is [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1CCc1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is MJRGMYXTYURISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O3/c1-36-25-14-21-24(31-16-32-26(21)33-23-7-4-19(28)13-22(23)29)12-17(25)2-5-20-6-3-18(15-30-20)27(35)34-8-10-37-11-9-34/h3-4,6-7,12-16H,2,5,8-11H2,1H3,(H,31,32,33).
What are the key properties of [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 566.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]ethyl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118884432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).