tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate

C24H26ClFN4O4 — CID 91421063

IUPACtert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
SMILESCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H26ClFN4O4/c1-24(2,3)34-23(31)30-9-8-14(12-30)33-20-11-18-15(10-19(20)32-4)22(28-13-27-18)29-17-7-5-6-16(25)21(17)26/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-/m1/s1
InChIKeyRGQQRPGQYDBTSX-CQSZACIVSA-N
MW488.95 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate (PubChem CID 91421063) has the molecular formula C24H26ClFN4O4 and a molecular weight of 488.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
PubChem CID91421063
Molecular FormulaC24H26ClFN4O4
Molecular Weight488.95 g/mol
Exact Mass488.16
IUPAC Nametert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
SMILESCOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H26ClFN4O4/c1-24(2,3)34-23(31)30-9-8-14(12-30)33-20-11-18-15(10-19(20)32-4)22(28-13-27-18)29-17-7-5-6-16(25)21(17)26/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-/m1/s1
InChIKeyRGQQRPGQYDBTSX-CQSZACIVSA-N
XLogP5.56
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 67238969
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 11386633
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 68626185
[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 11386930
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
CID 67330422
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate (CID 91421063) is tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate is COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is RGQQRPGQYDBTSX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26ClFN4O4/c1-24(2,3)34-23(31)30-9-8-14(12-30)33-20-11-18-15(10-19(20)32-4)22(28-13-27-18)29-17-7-5-6-16(25)21(17)26/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 488.95 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91421063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).