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

C25H29ClFN5O4 — CID 11398239

IUPAC2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H29ClFN5O4/c1-34-11-8-28-23(33)14-32-9-6-16(7-10-32)36-22-12-17-20(13-21(22)35-2)29-15-30-25(17)31-19-5-3-4-18(26)24(19)27/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyBTLOEEXILKUGRC-UHFFFAOYSA-N
MW517.99 g/mol
LogP3.78
Rot. Bonds10

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

2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 11398239) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID11398239
Molecular FormulaC25H29ClFN5O4
Molecular Weight517.99 g/mol
Exact Mass517.19
IUPAC Name2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C25H29ClFN5O4/c1-34-11-8-28-23(33)14-32-9-6-16(7-10-32)36-22-12-17-20(13-21(22)35-2)29-15-30-25(17)31-19-5-3-4-18(26)24(19)27/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyBTLOEEXILKUGRC-UHFFFAOYSA-N
XLogP3.78
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide (CID 11398239) is 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is BTLOEEXILKUGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-34-11-8-28-23(33)14-32-9-6-16(7-10-32)36-22-12-17-20(13-21(22)35-2)29-15-30-25(17)31-19-5-3-4-18(26)24(19)27/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 517.99 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 11398239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).