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

C25H21BrFN5O4 — CID 129239887

IUPAC[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1Oc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C25H21BrFN5O4/c1-34-21-11-17-20(29-14-30-24(17)31-19-4-3-16(26)10-18(19)27)12-22(21)36-23-5-2-15(13-28-23)25(33)32-6-8-35-9-7-32/h2-5,10-14H,6-9H2,1H3,(H,29,30,31)
InChIKeyKANSPDWQBNJPIX-UHFFFAOYSA-N
MW554.38 g/mol
LogP4.94
Rot. Bonds6

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

[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 129239887) has the molecular formula C25H21BrFN5O4 and a molecular weight of 554.38 g/mol. Its IUPAC name is [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID129239887
Molecular FormulaC25H21BrFN5O4
Molecular Weight554.38 g/mol
Exact Mass553.08
IUPAC Name[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1Oc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C25H21BrFN5O4/c1-34-21-11-17-20(29-14-30-24(17)31-19-4-3-16(26)10-18(19)27)12-22(21)36-23-5-2-15(13-28-23)25(33)32-6-8-35-9-7-32/h2-5,10-14H,6-9H2,1H3,(H,29,30,31)
InChIKeyKANSPDWQBNJPIX-UHFFFAOYSA-N
XLogP4.94
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (CID 129239887) is [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1Oc1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is KANSPDWQBNJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN5O4/c1-34-21-11-17-20(29-14-30-24(17)31-19-4-3-16(26)10-18(19)27)12-22(21)36-23-5-2-15(13-28-23)25(33)32-6-8-35-9-7-32/h2-5,10-14H,6-9H2,1H3,(H,29,30,31).
What are the key properties of [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 554.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129239887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).