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

C25H27ClFN5O4 — CID 11341301

IUPAC[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H27ClFN5O4/c1-34-21-14-20-17(24(29-15-28-20)30-19-4-2-3-18(26)23(19)27)13-22(21)36-16-5-7-31(8-6-16)25(33)32-9-11-35-12-10-32/h2-4,13-16H,5-12H2,1H3,(H,28,29,30)
InChIKeySNUHGTFGVZBUPD-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.47
Rot. Bonds5

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

[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 11341301) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID11341301
Molecular FormulaC25H27ClFN5O4
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H27ClFN5O4/c1-34-21-14-20-17(24(29-15-28-20)30-19-4-2-3-18(26)23(19)27)13-22(21)36-16-5-7-31(8-6-16)25(33)32-9-11-35-12-10-32/h2-4,13-16H,5-12H2,1H3,(H,28,29,30)
InChIKeySNUHGTFGVZBUPD-UHFFFAOYSA-N
XLogP4.47
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone (CID 11341301) is [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is SNUHGTFGVZBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O4/c1-34-21-14-20-17(24(29-15-28-20)30-19-4-2-3-18(26)23(19)27)13-22(21)36-16-5-7-31(8-6-16)25(33)32-9-11-35-12-10-32/h2-4,13-16H,5-12H2,1H3,(H,28,29,30).
What are the key properties of [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone?
[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 515.97 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11341301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).