4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide

C24H25ClFN5O3 — CID 66780352

IUPAC4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)C=CCNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H25ClFN5O3/c1-31(2)23(32)4-3-8-27-21-11-17-20(12-22(21)34-16-7-9-33-13-16)28-14-29-24(17)30-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16,27H,7-9,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyXOQVTMSSFNEYOQ-INIZCTEOSA-N
MW485.95 g/mol
LogP4.39
Rot. Bonds8

About 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide

4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide (PubChem CID 66780352) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
PubChem CID66780352
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)C=CCNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H25ClFN5O3/c1-31(2)23(32)4-3-8-27-21-11-17-20(12-22(21)34-16-7-9-33-13-16)28-14-29-24(17)30-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16,27H,7-9,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyXOQVTMSSFNEYOQ-INIZCTEOSA-N
XLogP4.39
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one
CID 87204183
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 122422254

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide (CID 66780352) is 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide is CN(C)C(=O)C=CCNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide?
The InChIKey is XOQVTMSSFNEYOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-31(2)23(32)4-3-8-27-21-11-17-20(12-22(21)34-16-7-9-33-13-16)28-14-29-24(17)30-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16,27H,7-9,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide?
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide has a molecular weight of 485.95 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 66780352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).