6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine

C22H23F3N4O — CID 163365447

IUPAC6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c([C@@H](C)Nc2ncnc3cnc(OC4(C)CCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-13-15(6-4-7-17(13)22(23,24)25)14(2)29-20-16-10-19(30-21(3)8-5-9-21)26-11-18(16)27-12-28-20/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyGCYPGQYSDBTOFL-CQSZACIVSA-N
MW416.45 g/mol
LogP5.85
Rot. Bonds5

About 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine

6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 163365447) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID163365447
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c([C@@H](C)Nc2ncnc3cnc(OC4(C)CCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O/c1-13-15(6-4-7-17(13)22(23,24)25)14(2)29-20-16-10-19(30-21(3)8-5-9-21)26-11-18(16)27-12-28-20/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyGCYPGQYSDBTOFL-CQSZACIVSA-N
XLogP5.85
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 164568863
6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 174191129
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
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
CID 164919173
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 175374890
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
2-chloro-7-methoxy-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phenylmethoxyquinazolin-4-amine
CID 175375942
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845623

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine (CID 163365447) is 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine is Cc1c([C@@H](C)Nc2ncnc3cnc(OC4(C)CCC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is GCYPGQYSDBTOFL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-13-15(6-4-7-17(13)22(23,24)25)14(2)29-20-16-10-19(30-21(3)8-5-9-21)26-11-18(16)27-12-28-20/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 416.45 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163365447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).