1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one

C25H25ClF2N4O3 — CID 25124074

IUPAC1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C25H25ClF2N4O3/c1-14(2)10-22(33)32-8-6-15(7-9-32)35-21-11-16-19(12-20(21)34-3)29-13-30-25(16)31-18-5-4-17(27)23(26)24(18)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,29,30,31)
InChIKeyYNGJKKJEGWVRTI-UHFFFAOYSA-N
MW502.95 g/mol
LogP5.65
Rot. Bonds6

About 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one

1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 25124074) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID25124074
Molecular FormulaC25H25ClF2N4O3
Molecular Weight502.95 g/mol
Exact Mass502.16
IUPAC Name1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C25H25ClF2N4O3/c1-14(2)10-22(33)32-8-6-15(7-9-32)35-21-11-16-19(12-20(21)34-3)29-13-30-25(16)31-18-5-4-17(27)23(26)24(18)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,29,30,31)
InChIKeyYNGJKKJEGWVRTI-UHFFFAOYSA-N
XLogP5.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one (CID 25124074) is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(=O)C=C(C)C)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is YNGJKKJEGWVRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c1-14(2)10-22(33)32-8-6-15(7-9-32)35-21-11-16-19(12-20(21)34-3)29-13-30-25(16)31-18-5-4-17(27)23(26)24(18)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 502.95 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 25124074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).