3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one

C24H29FN4O3 — CID 87675182

IUPAC3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1OCCF
InChIInChI=1S/C24H29FN4O3/c1-18-27-21-17-26-10-8-20(21)24(30)29(18)22-7-6-19(16-23(22)32-15-9-25)31-14-5-13-28-11-3-2-4-12-28/h6-8,10,16-17H,2-5,9,11-15H2,1H3
InChIKeyNHTPMPHSIXXWKC-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.69
Rot. Bonds9

About 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one

3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 87675182) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID87675182
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1OCCF
InChIInChI=1S/C24H29FN4O3/c1-18-27-21-17-26-10-8-20(21)24(30)29(18)22-7-6-19(16-23(22)32-15-9-25)31-14-5-13-28-11-3-2-4-12-28/h6-8,10,16-17H,2-5,9,11-15H2,1H3
InChIKeyNHTPMPHSIXXWKC-UHFFFAOYSA-N
XLogP3.69
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[4,3-d]pyrimidin-4-one
CID 87677054
ethyl 3-[2-(2-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 86600244
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-6-pyridin-4-ylquinazolin-4-one
CID 11669670
ethyl 3-[2-(1-fluoroethoxy)-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methyl-4-oxoquinazoline-6-carboxylate
CID 23151352
3-[2-methoxy-4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,6-dimethylquinazolin-4-one
CID 157234450
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
N-[2-methyl-4-oxo-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-7-yl]hexanamide
CID 11576791
5-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 23151336
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574
3-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 141120864

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (CID 87675182) is 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is Cc1nc2cnccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1OCCF.
What is the InChIKey of 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NHTPMPHSIXXWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-18-27-21-17-26-10-8-20(21)24(30)29(18)22-7-6-19(16-23(22)32-15-9-25)31-14-5-13-28-11-3-2-4-12-28/h6-8,10,16-17H,2-5,9,11-15H2,1H3.
What are the key properties of 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.52 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 87675182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).