N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

C27H24FN5O2 — CID 175010983

IUPACN-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccccc4N4CCOCC4)nc23)c1
InChIInChI=1S/C27H24FN5O2/c1-2-24(34)30-20-7-5-6-18(16-20)25-21(28)11-10-19-17-29-27(32-26(19)25)31-22-8-3-4-9-23(22)33-12-14-35-15-13-33/h2-11,16-17H,1,12-15H2,(H,30,34)(H,29,31,32)
InChIKeyNNIVRHZRDCQZCK-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.14
Rot. Bonds6

About N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175010983) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID175010983
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC NameN-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccccc4N4CCOCC4)nc23)c1
InChIInChI=1S/C27H24FN5O2/c1-2-24(34)30-20-7-5-6-18(16-20)25-21(28)11-10-19-17-29-27(32-26(19)25)31-22-8-3-4-9-23(22)33-12-14-35-15-13-33/h2-11,16-17H,1,12-15H2,(H,30,34)(H,29,31,32)
InChIKeyNNIVRHZRDCQZCK-UHFFFAOYSA-N
XLogP5.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
CID 175011522
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
(E)-N-[2-[2-(2-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 175011032
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475833
N-[3-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
CID 175013130
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
N-(3-fluorophenyl)-2-(2-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 109270349

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (CID 175010983) is N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(F)ccc3cnc(Nc4ccccc4N4CCOCC4)nc23)c1.
What is the InChIKey of N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is NNIVRHZRDCQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-2-24(34)30-20-7-5-6-18(16-20)25-21(28)11-10-19-17-29-27(32-26(19)25)31-22-8-3-4-9-23(22)33-12-14-35-15-13-33/h2-11,16-17H,1,12-15H2,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 469.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175010983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).