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

C25H28N6O2 — CID 171547233

IUPAC5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(C2CCOCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N6O2/c1-3-18-16-23(32)31(21-8-14-33-15-9-21)24-22(18)17-26-25(28-24)27-19-4-6-20(7-5-19)30-12-10-29(2)11-13-30/h1,4-7,16-17,21H,8-15H2,2H3,(H,26,27,28)
InChIKeyCCGJJAMOICSMHV-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.62
Rot. Bonds4

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

5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171547233) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID171547233
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc(=O)n(C2CCOCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N6O2/c1-3-18-16-23(32)31(21-8-14-33-15-9-21)24-22(18)17-26-25(28-24)27-19-4-6-20(7-5-19)30-12-10-29(2)11-13-30/h1,4-7,16-17,21H,8-15H2,2H3,(H,26,27,28)
InChIKeyCCGJJAMOICSMHV-UHFFFAOYSA-N
XLogP2.62
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.62
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

8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171547313
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546969
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562
5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171546686
cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
CID 171546287
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 171547233) is 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc(=O)n(C2CCOCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CCGJJAMOICSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-18-16-23(32)31(21-8-14-33-15-9-21)24-22(18)17-26-25(28-24)27-19-4-6-20(7-5-19)30-12-10-29(2)11-13-30/h1,4-7,16-17,21H,8-15H2,2H3,(H,26,27,28).
What are the key properties of 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one?
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 444.54 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171547233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).