4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C24H27F3N4O — CID 156526893

IUPAC4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-14-13-32-11-10-31(14)18-8-9-20-17(4)29-30-23(21(20)12-18)28-16(3)19-6-5-7-22(15(19)2)24(25,26)27/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,28,30)/t14-,16+/m0/s1
InChIKeyWRVCWCOZJSAEHN-GOEBONIOSA-N
MW444.50 g/mol
LogP5.66
Rot. Bonds4

About 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156526893) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156526893
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-14-13-32-11-10-31(14)18-8-9-20-17(4)29-30-23(21(20)12-18)28-16(3)19-6-5-7-22(15(19)2)24(25,26)27/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,28,30)/t14-,16+/m0/s1
InChIKeyWRVCWCOZJSAEHN-GOEBONIOSA-N
XLogP5.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156526893) is 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOC[C@@H]4C)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is WRVCWCOZJSAEHN-GOEBONIOSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-14-13-32-11-10-31(14)18-8-9-20-17(4)29-30-23(21(20)12-18)28-16(3)19-6-5-7-22(15(19)2)24(25,26)27/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,28,30)/t14-,16+/m0/s1.
What are the key properties of 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 444.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3S)-3-methylmorpholin-4-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156526893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).