8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one

C22H17N5O2 — CID 171547514

IUPAC8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(-c2ccc(N)cc2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C22H17N5O2/c1-3-14-12-20(28)27(16-10-8-15(23)9-11-16)21-17(14)13-24-22(26-21)25-18-6-4-5-7-19(18)29-2/h1,4-13H,23H2,2H3,(H,24,25,26)
InChIKeyPJKQAYVXIIVHEF-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.10
Rot. Bonds4

About 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one

8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547514) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547514
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(-c2ccc(N)cc2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C22H17N5O2/c1-3-14-12-20(28)27(16-10-8-15(23)9-11-16)21-17(14)13-24-22(26-21)25-18-6-4-5-7-19(18)29-2/h1,4-13H,23H2,2H3,(H,24,25,26)
InChIKeyPJKQAYVXIIVHEF-UHFFFAOYSA-N
XLogP3.10
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
CID 171546685
5-ethenyl-2-(2-methoxyanilino)-8-(4-methoxyphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547303
2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546757
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
CID 171546711
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
CID 171547105
2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
CID 171546846
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 171546860
5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171546686
2-(2-methoxyanilino)-7-oxo-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 171547483
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 171547514) is 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc(=O)n(-c2ccc(N)cc2)c2nc(Nc3ccccc3OC)ncc12.
What is the InChIKey of 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PJKQAYVXIIVHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-3-14-12-20(28)27(16-10-8-15(23)9-11-16)21-17(14)13-24-22(26-21)25-18-6-4-5-7-19(18)29-2/h1,4-13H,23H2,2H3,(H,24,25,26).
What are the key properties of 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one?
8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 383.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).