1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C22H22ClFN4O3 — CID 59371214

IUPAC1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCCN1C(C)=O
InChIInChI=1S/C22H22ClFN4O3/c1-13(29)28-8-4-5-14(28)11-31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-7-3-6-16(23)21(17)24/h3,6-7,9-10,12,14H,4-5,8,11H2,1-2H3,(H,25,26,27)
InChIKeyKBIXTCZEFRUUAZ-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.56
Rot. Bonds6

About 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone

1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 59371214) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
PubChem CID59371214
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCCN1C(C)=O
InChIInChI=1S/C22H22ClFN4O3/c1-13(29)28-8-4-5-14(28)11-31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-7-3-6-16(23)21(17)24/h3,6-7,9-10,12,14H,4-5,8,11H2,1-2H3,(H,25,26,27)
InChIKeyKBIXTCZEFRUUAZ-UHFFFAOYSA-N
XLogP4.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 11755502
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
2-(4-acetylpiperazin-1-yl)-1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10008213
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 59371214) is 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCCN1C(C)=O.
What is the InChIKey of 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is KBIXTCZEFRUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13(29)28-8-4-5-14(28)11-31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-17-7-3-6-16(23)21(17)24/h3,6-7,9-10,12,14H,4-5,8,11H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.89 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).