2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride

C22H24ClF3N4O — CID 171340862

IUPAC2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1.Cl
InChIInChI=1S/C22H23F3N4O.ClH/c1-12-15(6-5-7-17(12)22(23,24)25)13(2)26-20-16-11-29(21(4)8-9-21)19(30)10-18(16)27-14(3)28-20;/h5-7,10-11,13H,8-9H2,1-4H3,(H,26,27,28);1H
InChIKeyHLBRZHDYVJYCPU-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.53
Rot. Bonds4

About 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride

2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 171340862) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
PubChem CID171340862
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC Name2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1.Cl
InChIInChI=1S/C22H23F3N4O.ClH/c1-12-15(6-5-7-17(12)22(23,24)25)13(2)26-20-16-11-29(21(4)8-9-21)19(30)10-18(16)27-14(3)28-20;/h5-7,10-11,13H,8-9H2,1-4H3,(H,26,27,28);1H
InChIKeyHLBRZHDYVJYCPU-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)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-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
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-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)prop-2-ynyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 165386618
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
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
2-methyl-6-(1-methylcyclopropyl)-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7-one
CID 163365620
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-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride (CID 171340862) is 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cn(C3(C)CC3)c(=O)cc2n1.Cl.
What is the InChIKey of 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is HLBRZHDYVJYCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O.ClH/c1-12-15(6-5-7-17(12)22(23,24)25)13(2)26-20-16-11-29(21(4)8-9-21)19(30)10-18(16)27-14(3)28-20;/h5-7,10-11,13H,8-9H2,1-4H3,(H,26,27,28);1H.
What are the key properties of 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride?
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 452.91 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 171340862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).