4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide

C21H20ClF2N5O3 — CID 142760923

IUPAC4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(N)=O)CC1
InChIInChI=1S/C21H20ClF2N5O3/c1-31-16-9-15-12(8-17(16)32-11-4-6-29(7-5-11)21(25)30)20(27-10-26-15)28-14-3-2-13(23)18(22)19(14)24/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeySHEAFHRPOYJSRI-UHFFFAOYSA-N
MW463.87 g/mol
LogP4.24
Rot. Bonds5

About 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide

4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide (PubChem CID 142760923) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
PubChem CID142760923
Molecular FormulaC21H20ClF2N5O3
Molecular Weight463.87 g/mol
Exact Mass463.12
IUPAC Name4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(N)=O)CC1
InChIInChI=1S/C21H20ClF2N5O3/c1-31-16-9-15-12(8-17(16)32-11-4-6-29(7-5-11)21(25)30)20(27-10-26-15)28-14-3-2-13(23)18(22)19(14)24/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeySHEAFHRPOYJSRI-UHFFFAOYSA-N
XLogP4.24
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
CID 90788962
2-piperidin-1-ylethyl 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 11421816
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
CID 69229794
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
CID 59404851
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide?
The IUPAC name of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide (CID 142760923) is 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1OC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide?
The InChIKey is SHEAFHRPOYJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c1-31-16-9-15-12(8-17(16)32-11-4-6-29(7-5-11)21(25)30)20(27-10-26-15)28-14-3-2-13(23)18(22)19(14)24/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide?
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide is sourced from PubChem (CID 142760923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).