N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C29H18FN5O2 — CID 134264599

IUPACN-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C#N)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C29H18FN5O2/c1-2-27(36)35-22-5-3-4-19(12-22)25-13-20(11-21-16-32-17-34-29(21)25)24-7-6-23(14-26(24)30)37-28-10-18(15-31)8-9-33-28/h2-14,16-17H,1H2,(H,35,36)
InChIKeyASEZWLBRXZBNOS-UHFFFAOYSA-N
MW487.49 g/mol
LogP6.29
Rot. Bonds6

About N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134264599) has the molecular formula C29H18FN5O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134264599
Molecular FormulaC29H18FN5O2
Molecular Weight487.49 g/mol
Exact Mass487.14
IUPAC NameN-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C#N)ccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C29H18FN5O2/c1-2-27(36)35-22-5-3-4-19(12-22)25-13-20(11-21-16-32-17-34-29(21)25)24-7-6-23(14-26(24)30)37-28-10-18(15-31)8-9-33-28/h2-14,16-17H,1H2,(H,35,36)
InChIKeyASEZWLBRXZBNOS-UHFFFAOYSA-N
XLogP6.29
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
7-(2-Ethoxy-5-pyridin-3-ylphenyl)quinazoline-2,4-diamine
CID 56679775
2-[4-[[6-(2,3-Dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341884
phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]carbamate
CID 155249560
3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile
CID 163290917
N-[[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]methyl]acetamide
CID 163290962
N-[4-(2-methoxyethoxy)phenyl]-6-pyridin-4-ylquinazolin-2-amine
CID 71583043
N-[(1R)-1-[4-[(7-methoxy-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583494
2-methoxy-5-[4-[(3S)-1-propanoylpyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile
CID 134156160
2-Methoxy-5-[4-[3-(morpholine-4-carbonyl)anilino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 137650563
5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155536226
5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155538256

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134264599) is N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4cc(C#N)ccn4)cc3F)cc3cncnc23)c1.
What is the InChIKey of N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is ASEZWLBRXZBNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18FN5O2/c1-2-27(36)35-22-5-3-4-19(12-22)25-13-20(11-21-16-32-17-34-29(21)25)24-7-6-23(14-26(24)30)37-28-10-18(15-31)8-9-33-28/h2-14,16-17H,1H2,(H,35,36).
What are the key properties of N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 487.49 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[(4-cyano-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134264599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).