1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

C24H28F2N6O — CID 175335363

IUPAC1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(NC(C)c4cccc(C(C)(F)F)c4)nc(C)nc3cn2)CC1
InChIInChI=1S/C24H28F2N6O/c1-15(18-6-5-7-19(12-18)24(4,25)26)28-23-20-13-22(27-14-21(20)29-16(2)30-23)32-10-8-31(9-11-32)17(3)33/h5-7,12-15H,8-11H2,1-4H3,(H,28,29,30)
InChIKeyUJVSQQLGLSEMAF-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.29
Rot. Bonds5

About 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 175335363) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID175335363
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(NC(C)c4cccc(C(C)(F)F)c4)nc(C)nc3cn2)CC1
InChIInChI=1S/C24H28F2N6O/c1-15(18-6-5-7-19(12-18)24(4,25)26)28-23-20-13-22(27-14-21(20)29-16(2)30-23)32-10-8-31(9-11-32)17(3)33/h5-7,12-15H,8-11H2,1-4H3,(H,28,29,30)
InChIKeyUJVSQQLGLSEMAF-UHFFFAOYSA-N
XLogP4.29
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
N-[(3S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 163365469
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751127
N-[(3R)-1-[4-[1-(3,4-difluorophenyl)ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 175335378
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751140
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
CID 166476173
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166057881
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166073121
2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
CID 175865743
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 175335363) is 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc3c(NC(C)c4cccc(C(C)(F)F)c4)nc(C)nc3cn2)CC1.
What is the InChIKey of 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is UJVSQQLGLSEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-15(18-6-5-7-19(12-18)24(4,25)26)28-23-20-13-22(27-14-21(20)29-16(2)30-23)32-10-8-31(9-11-32)17(3)33/h5-7,12-15H,8-11H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 454.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175335363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).