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

C25H24N6OS — CID 171547324

IUPAC5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(-c2cccs2)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H24N6OS/c1-4-19-20-16-26-25(28-23(20)30(3)24(32)22(19)21-6-5-15-33-21)27-17-7-9-18(10-8-17)31-13-11-29(2)12-14-31/h1,5-10,15-16H,11-14H2,2-3H3,(H,26,27,28)
InChIKeyFWPUCBXTOBVASM-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.53
Rot. Bonds4

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

5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547324) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID171547324
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1c(-c2cccs2)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H24N6OS/c1-4-19-20-16-26-25(28-23(20)30(3)24(32)22(19)21-6-5-15-33-21)27-17-7-9-18(10-8-17)31-13-11-29(2)12-14-31/h1,5-10,15-16H,11-14H2,2-3H3,(H,26,27,28)
InChIKeyFWPUCBXTOBVASM-UHFFFAOYSA-N
XLogP3.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.53
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-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
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
6-(2-methylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223968
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-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]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
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
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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 171547324) is 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one is C#Cc1c(-c2cccs2)c(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FWPUCBXTOBVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-4-19-20-16-26-25(28-23(20)30(3)24(32)22(19)21-6-5-15-33-21)27-17-7-9-18(10-8-17)31-13-11-29(2)12-14-31/h1,5-10,15-16H,11-14H2,2-3H3,(H,26,27,28).
What are the key properties of 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one?
5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 456.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-thiophen-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).