N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

C26H27ClFN5O3 — CID 69347450

IUPACN-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(C=CCN1CCOCC1)Nc1ccc2nc(OCC3CC3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H27ClFN5O3/c27-21-15-19(5-7-22(21)28)30-25-20-14-18(29-24(34)2-1-9-33-10-12-35-13-11-33)6-8-23(20)31-26(32-25)36-16-17-3-4-17/h1-2,5-8,14-15,17H,3-4,9-13,16H2,(H,29,34)(H,30,31,32)
InChIKeyWUQRBHARMMQGGG-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.78
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 69347450) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
PubChem CID69347450
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(C=CCN1CCOCC1)Nc1ccc2nc(OCC3CC3)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H27ClFN5O3/c27-21-15-19(5-7-22(21)28)30-25-20-14-18(29-24(34)2-1-9-33-10-12-35-13-11-33)6-8-23(20)31-26(32-25)36-16-17-3-4-17/h1-2,5-8,14-15,17H,3-4,9-13,16H2,(H,29,34)(H,30,31,32)
InChIKeyWUQRBHARMMQGGG-UHFFFAOYSA-N
XLogP4.78
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.78
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

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 11431944
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 42602134
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 69373390
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide
CID 23159413
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
CID 76663329
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
CID 69372584
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide
CID 69372836

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 69347450) is N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is O=C(C=CCN1CCOCC1)Nc1ccc2nc(OCC3CC3)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is WUQRBHARMMQGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c27-21-15-19(5-7-22(21)28)30-25-20-14-18(29-24(34)2-1-9-33-10-12-35-13-11-33)6-8-23(20)31-26(32-25)36-16-17-3-4-17/h1-2,5-8,14-15,17H,3-4,9-13,16H2,(H,29,34)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 511.99 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 69347450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).