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

C22H23ClFN5O3 — CID 10411907

IUPAC2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIInChI=1S/C22H23ClFN5O3/c1-31-18-10-17-14(9-19(18)32-13-5-7-29(8-6-13)11-20(25)30)22(27-12-26-17)28-16-4-2-3-15(23)21(16)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyDIBGTMXGHUALIU-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.50
Rot. Bonds7

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

2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide (PubChem CID 10411907) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide
PubChem CID10411907
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIInChI=1S/C22H23ClFN5O3/c1-31-18-10-17-14(9-19(18)32-13-5-7-29(8-6-13)11-20(25)30)22(27-12-26-17)28-16-4-2-3-15(23)21(16)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyDIBGTMXGHUALIU-UHFFFAOYSA-N
XLogP3.50
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide (CID 10411907) is 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide?
The InChIKey is DIBGTMXGHUALIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-31-18-10-17-14(9-19(18)32-13-5-7-29(8-6-13)11-20(25)30)22(27-12-26-17)28-16-4-2-3-15(23)21(16)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide?
2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide has a molecular weight of 459.91 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide is sourced from PubChem (CID 10411907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).