2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate

C23H24F3N5O3 — CID 66958898

IUPAC2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate
SMILESCn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCOC(=O)C(F)(F)F)c2c1=O
InChIInChI=1S/C23H24F3N5O3/c1-31-13-29-18-12-17(16-4-2-14(3-5-16)15-6-8-27-9-7-15)30-20(19(18)21(31)32)28-10-11-34-22(33)23(24,25)26/h2-5,12-13,15,27H,6-11H2,1H3,(H,28,30)
InChIKeyHWUYRIDNZPPUHB-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.98
Rot. Bonds6

About 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate

2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 66958898) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate
PubChem CID66958898
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate
SMILESCn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCOC(=O)C(F)(F)F)c2c1=O
InChIInChI=1S/C23H24F3N5O3/c1-31-13-29-18-12-17(16-4-2-14(3-5-16)15-6-8-27-9-7-15)30-20(19(18)21(31)32)28-10-11-34-22(33)23(24,25)26/h2-5,12-13,15,27H,6-11H2,1H3,(H,28,30)
InChIKeyHWUYRIDNZPPUHB-UHFFFAOYSA-N
XLogP2.98
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate (CID 66958898) is 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate is Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(NCCOC(=O)C(F)(F)F)c2c1=O.
What is the InChIKey of 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is HWUYRIDNZPPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-31-13-29-18-12-17(16-4-2-14(3-5-16)15-6-8-27-9-7-15)30-20(19(18)21(31)32)28-10-11-34-22(33)23(24,25)26/h2-5,12-13,15,27H,6-11H2,1H3,(H,28,30).
What are the key properties of 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate?
2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 475.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-oxo-7-(4-piperidin-4-ylphenyl)pyrido[4,3-d]pyrimidin-5-yl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 66958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).