2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C23H25F3N4O2 — CID 155479433

IUPAC2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CCOC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-13-16(6-5-7-18(13)23(24,25)26)14(2)27-21-17-11-30(22(4)8-9-32-12-22)20(31)10-19(17)28-15(3)29-21/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-,22?/m0/s1
InChIKeyPFVSIRXFLKJLIZ-XLEXHMCLSA-N
MW446.47 g/mol
LogP4.74
Rot. Bonds4

About 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479433) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID155479433
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CCOC3)c(=O)cc2n1
InChIInChI=1S/C23H25F3N4O2/c1-13-16(6-5-7-18(13)23(24,25)26)14(2)27-21-17-11-30(22(4)8-9-32-12-22)20(31)10-19(17)28-15(3)29-21/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-,22?/m0/s1
InChIKeyPFVSIRXFLKJLIZ-XLEXHMCLSA-N
XLogP4.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
CID 163365684
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-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-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
CID 167153966
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-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 163365572
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
CID 175374887

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 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) is 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@@H](C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CCOC3)c(=O)cc2n1.
What is the InChIKey of 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is PFVSIRXFLKJLIZ-XLEXHMCLSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13-16(6-5-7-18(13)23(24,25)26)14(2)27-21-17-11-30(22(4)8-9-32-12-22)20(31)10-19(17)28-15(3)29-21/h5-7,10-11,14H,8-9,12H2,1-4H3,(H,27,28,29)/t14-,22?/m0/s1.
What are the key properties of 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyloxolan-3-yl)-4-[[(1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).