N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

C23H18FN5O3 — CID 69053025

IUPACN-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)ncnc2cn1
InChIInChI=1S/C23H18FN5O3/c1-3-22(30)29-21-11-17-18(12-25-21)26-13-27-23(17)28-15-7-8-19(20(10-15)31-2)32-16-6-4-5-14(24)9-16/h3-13H,1H2,2H3,(H,25,29,30)(H,26,27,28)
InChIKeyJPVAMTWORVYWIH-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.83
Rot. Bonds7

About N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 69053025) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID69053025
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC NameN-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)ncnc2cn1
InChIInChI=1S/C23H18FN5O3/c1-3-22(30)29-21-11-17-18(12-25-21)26-13-27-23(17)28-15-7-8-19(20(10-15)31-2)32-16-6-4-5-14(24)9-16/h3-13H,1H2,2H3,(H,25,29,30)(H,26,27,28)
InChIKeyJPVAMTWORVYWIH-UHFFFAOYSA-N
XLogP4.83
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.83
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

N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053722
N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 69053060
N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159044893
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 146609953
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25025793
(E)-N-[4-[3-bromo-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118700641

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (CID 69053025) is N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)ncnc2cn1.
What is the InChIKey of N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is JPVAMTWORVYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c1-3-22(30)29-21-11-17-18(12-25-21)26-13-27-23(17)28-15-7-8-19(20(10-15)31-2)32-16-6-4-5-14(24)9-16/h3-13H,1H2,2H3,(H,25,29,30)(H,26,27,28).
What are the key properties of N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 431.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 69053025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).