2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide

C20H19ClFN5O2 — CID 164870349

IUPAC2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(Oc2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C20H19ClFN5O2/c1-23-18(28)10-27-8-13(9-27)29-12-5-6-16-14(7-12)20(25-11-24-16)26-17-4-2-3-15(21)19(17)22/h2-7,11,13H,8-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyYBFLBZKHSBMEHD-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.97
Rot. Bonds6

About 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide

2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide (PubChem CID 164870349) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide
PubChem CID164870349
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(Oc2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/C20H19ClFN5O2/c1-23-18(28)10-27-8-13(9-27)29-12-5-6-16-14(7-12)20(25-11-24-16)26-17-4-2-3-15(21)19(17)22/h2-7,11,13H,8-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyYBFLBZKHSBMEHD-UHFFFAOYSA-N
XLogP2.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]-N-methylacetamide
CID 164870310
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
CID 166539807
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-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide (CID 164870349) is 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide is CNC(=O)CN1CC(Oc2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide?
The InChIKey is YBFLBZKHSBMEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-23-18(28)10-27-8-13(9-27)29-12-5-6-16-14(7-12)20(25-11-24-16)26-17-4-2-3-15(21)19(17)22/h2-7,11,13H,8-10H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide?
2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide has a molecular weight of 415.86 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]oxyazetidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 164870349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).