N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C24H25ClFN5O3 — CID 91019719

IUPACN-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc2cnc(Nc3ccc(F)c(Cl)c3)nc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)29-21-10-15-13-27-24(28-16-5-6-19(26)18(25)11-16)30-20(15)12-22(21)34-17-7-9-33-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,29,32)(H,27,28,30)/t17-/m0/s1
InChIKeyHJVPEGOGMWVRAY-KRWDZBQOSA-N
MW485.95 g/mol
LogP4.39
Rot. Bonds8

About N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 91019719) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID91019719
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC NameN-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc2cnc(Nc3ccc(F)c(Cl)c3)nc2cc1O[C@H]1CCOC1
InChIInChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)29-21-10-15-13-27-24(28-16-5-6-19(26)18(25)11-16)30-20(15)12-22(21)34-17-7-9-33-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,29,32)(H,27,28,30)/t17-/m0/s1
InChIKeyHJVPEGOGMWVRAY-KRWDZBQOSA-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

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
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)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
CID 123569397
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608
N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123316787
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
3-(3-chloro-N-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(oxolan-3-yloxy)quinazolin-4-yl]-4-fluoroanilino)-4-(dimethylamino)butanoic acid
CID 175032610
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 91019719) is N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cc2cnc(Nc3ccc(F)c(Cl)c3)nc2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is HJVPEGOGMWVRAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)29-21-10-15-13-27-24(28-16-5-6-19(26)18(25)11-16)30-20(15)12-22(21)34-17-7-9-33-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,29,32)(H,27,28,30)/t17-/m0/s1.
What are the key properties of N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-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 N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 91019719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).