5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

C27H26N6O — CID 171547091

IUPAC5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc12
InChIInChI=1S/C27H26N6O/c1-4-20-17-25(34)33(22-8-6-5-7-9-22)26-23(20)18-28-27(30-26)29-21-10-11-24(19(2)16-21)32-14-12-31(3)13-15-32/h1,5-11,16-18H,12-15H2,2-3H3,(H,28,29,30)
InChIKeyXSALHSLMQMJLPJ-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.57
Rot. Bonds4

About 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547091) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
PubChem CID171547091
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc12
InChIInChI=1S/C27H26N6O/c1-4-20-17-25(34)33(22-8-6-5-7-9-22)26-23(20)18-28-27(30-26)29-21-10-11-24(19(2)16-21)32-14-12-31(3)13-15-32/h1,5-11,16-18H,12-15H2,2-3H3,(H,28,29,30)
InChIKeyXSALHSLMQMJLPJ-UHFFFAOYSA-N
XLogP3.57
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
CID 171547389
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
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-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
CID 175011900
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 171547091) is 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc12.
What is the InChIKey of 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XSALHSLMQMJLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-4-20-17-25(34)33(22-8-6-5-7-9-22)26-23(20)18-28-27(30-26)29-21-10-11-24(19(2)16-21)32-14-12-31(3)13-15-32/h1,5-11,16-18H,12-15H2,2-3H3,(H,28,29,30).
What are the key properties of 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 450.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).