N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C23H19N5O3 — CID 166628372

IUPACN-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C2C(=O)C=Nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C23H19N5O3/c1-3-20(30)26-16-6-4-5-14(11-16)21-19(29)13-24-18-12-25-23(28-22(18)21)27-15-7-9-17(31-2)10-8-15/h3-13,21H,1H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyNKWSTGQNHIBZTF-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 166628372) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID166628372
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC NameN-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C2C(=O)C=Nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C23H19N5O3/c1-3-20(30)26-16-6-4-5-14(11-16)21-19(29)13-24-18-12-25-23(28-22(18)21)27-15-7-9-17(31-2)10-8-15/h3-13,21H,1H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyNKWSTGQNHIBZTF-UHFFFAOYSA-N
XLogP3.77
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.77
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-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 162676477
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 166628372) is N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C2C(=O)C=Nc3cnc(Nc4ccc(OC)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is NKWSTGQNHIBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-3-20(30)26-16-6-4-5-14(11-16)21-19(29)13-24-18-12-25-23(28-22(18)21)27-15-7-9-17(31-2)10-8-15/h3-13,21H,1H2,2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 413.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166628372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).