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

C27H27N7O — CID 171547047

IUPAC5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(C)c(=O)n(Cc2ccccn2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C27H27N7O/c1-4-23-19(2)26(35)34(18-21-7-5-6-12-28-21)25-24(23)17-29-27(31-25)30-20-8-10-22(11-9-20)33-15-13-32(3)14-16-33/h1,5-12,17H,13-16,18H2,2-3H3,(H,29,30,31)
InChIKeyJMYLZZUFXXPDLN-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.02
Rot. Bonds5

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

5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547047) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547047
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(C)c(=O)n(Cc2ccccn2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C27H27N7O/c1-4-23-19(2)26(35)34(18-21-7-5-6-12-28-21)25-24(23)17-29-27(31-25)30-20-8-10-22(11-9-20)33-15-13-32(3)14-16-33/h1,5-12,17H,13-16,18H2,2-3H3,(H,29,30,31)
InChIKeyJMYLZZUFXXPDLN-UHFFFAOYSA-N
XLogP3.02
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171547324
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
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547179
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
4-(4-methylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)aniline
CID 112719833
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 171547047) is 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C#Cc1c(C)c(=O)n(Cc2ccccn2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JMYLZZUFXXPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-4-23-19(2)26(35)34(18-21-7-5-6-12-28-21)25-24(23)17-29-27(31-25)30-20-8-10-22(11-9-20)33-15-13-32(3)14-16-33/h1,5-12,17H,13-16,18H2,2-3H3,(H,29,30,31).
What are the key properties of 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 465.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).