[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone

C27H31ClFN5O5 — CID 11330434

IUPAC[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H31ClFN5O5/c1-36-12-13-38-24-16-23-20(26(31-17-30-23)32-18-2-3-22(29)21(28)14-18)15-25(24)39-19-4-6-33(7-5-19)27(35)34-8-10-37-11-9-34/h2-3,14-17,19H,4-13H2,1H3,(H,30,31,32)
InChIKeyHGQSWGUVSJUFJD-UHFFFAOYSA-N
MW560.03 g/mol
LogP4.49
Rot. Bonds8

About [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone

[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 11330434) has the molecular formula C27H31ClFN5O5 and a molecular weight of 560.03 g/mol. Its IUPAC name is [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID11330434
Molecular FormulaC27H31ClFN5O5
Molecular Weight560.03 g/mol
Exact Mass559.20
IUPAC Name[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H31ClFN5O5/c1-36-12-13-38-24-16-23-20(26(31-17-30-23)32-18-2-3-22(29)21(28)14-18)15-25(24)39-19-4-6-33(7-5-19)27(35)34-8-10-37-11-9-34/h2-3,14-17,19H,4-13H2,1H3,(H,30,31,32)
InChIKeyHGQSWGUVSJUFJD-UHFFFAOYSA-N
XLogP4.49
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
CID 142785443
[1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone
CID 90956292
N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]pyrrolidine-1-carboxamide
CID 20819713
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-sulfonamide;N-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethyl]acetamide
CID 87434666
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone (CID 11330434) is [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is HGQSWGUVSJUFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O5/c1-36-12-13-38-24-16-23-20(26(31-17-30-23)32-18-2-3-22(29)21(28)14-18)15-25(24)39-19-4-6-33(7-5-19)27(35)34-8-10-37-11-9-34/h2-3,14-17,19H,4-13H2,1H3,(H,30,31,32).
What are the key properties of [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 560.03 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11330434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).