6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one

C22H22F4N4O3S — CID 170428447

IUPAC6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O3S/c1-12-15(5-4-6-18(12)34(32,33)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-17(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29)
InChIKeyRPGDTMLVXXWYDX-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.33
Rot. Bonds6

About 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one

6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 170428447) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID170428447
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)cc2n1
InChIInChI=1S/C22H22F4N4O3S/c1-12-15(5-4-6-18(12)34(32,33)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-17(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29)
InChIKeyRPGDTMLVXXWYDX-UHFFFAOYSA-N
XLogP4.33
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
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
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 155479433
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751127
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431346
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
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
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750828
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one (CID 170428447) is 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(NC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2C)c2cn(C3(CF)CC3)c(=O)cc2n1.
What is the InChIKey of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is RPGDTMLVXXWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-12-15(5-4-6-18(12)34(32,33)22(24,25)26)13(2)27-20-16-10-30(21(11-23)7-8-21)19(31)9-17(16)28-14(3)29-20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,27,28,29).
What are the key properties of 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 498.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170428447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).