5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C22H24N6O — CID 171546997

IUPAC5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(C)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C22H24N6O/c1-5-18-15(2)21(29)27(4)20-19(18)14-23-22(25-20)24-16-6-8-17(9-7-16)28-12-10-26(3)11-13-28/h1,6-9,14H,10-13H2,2-4H3,(H,23,24,25)
InChIKeyIWEGXNSPOAFNJP-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.11
Rot. Bonds3

About 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546997) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID171546997
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(C)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C22H24N6O/c1-5-18-15(2)21(29)27(4)20-19(18)14-23-22(25-20)24-16-6-8-17(9-7-16)28-12-10-26(3)11-13-28/h1,6-9,14H,10-13H2,2-4H3,(H,23,24,25)
InChIKeyIWEGXNSPOAFNJP-UHFFFAOYSA-N
XLogP2.11
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.11
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

5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171547324
5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547047
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547006
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232555
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one
CID 155194035
6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171546808
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 171546997) is 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1c(C)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IWEGXNSPOAFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-5-18-15(2)21(29)27(4)20-19(18)14-23-22(25-20)24-16-6-8-17(9-7-16)28-12-10-26(3)11-13-28/h1,6-9,14H,10-13H2,2-4H3,(H,23,24,25).
What are the key properties of 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 388.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).