4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H23F3N4O2 — CID 155431479

IUPAC4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCOCC1(n2cc3c(NC(C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1
InChIInChI=1S/C22H23F3N4O2/c1-12(14-5-4-6-15(19(14)23)20(24)25)26-21-16-10-29(22(7-8-22)11-31-3)18(30)9-17(16)27-13(2)28-21/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28)
InChIKeyCVRPUZUESSHZPE-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.49
Rot. Bonds7

About 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155431479) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID155431479
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCOCC1(n2cc3c(NC(C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1
InChIInChI=1S/C22H23F3N4O2/c1-12(14-5-4-6-15(19(14)23)20(24)25)26-21-16-10-29(22(7-8-22)11-31-3)18(30)9-17(16)27-13(2)28-21/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28)
InChIKeyCVRPUZUESSHZPE-UHFFFAOYSA-N
XLogP4.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138751272
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750804
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431346
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate
CID 169027511
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 155431479) is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is COCC1(n2cc3c(NC(C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CVRPUZUESSHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-12(14-5-4-6-15(19(14)23)20(24)25)26-21-16-10-29(22(7-8-22)11-31-3)18(30)9-17(16)27-13(2)28-21/h4-6,9-10,12,20H,7-8,11H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155431479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).