(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C22H24F3N5O — CID 156526760

IUPAC(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-13-12-31-9-8-30(13)16-7-6-15-11-27-29-21(18(15)10-16)28-20(26)17-4-3-5-19(14(17)2)22(23,24)25/h3-7,10-11,13,20H,8-9,12,26H2,1-2H3,(H,28,29)/t13?,20-/m0/s1
InChIKeyVYRNYOXKKNWZKD-JDOQCHFPSA-N
MW431.46 g/mol
LogP4.25
Rot. Bonds4

About (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526760) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526760
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H24F3N5O/c1-13-12-31-9-8-30(13)16-7-6-15-11-27-29-21(18(15)10-16)28-20(26)17-4-3-5-19(14(17)2)22(23,24)25/h3-7,10-11,13,20H,8-9,12,26H2,1-2H3,(H,28,29)/t13?,20-/m0/s1
InChIKeyVYRNYOXKKNWZKD-JDOQCHFPSA-N
XLogP4.25
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]-1,5-dimethylpiperazin-2-one
CID 156527117
(1S)-N'-[7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526758
7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156527243
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526649
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine
CID 170266633
(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526727
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
(1S)-N'-[7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526596
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526760) is (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is Cc1c([C@@H](N)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is VYRNYOXKKNWZKD-JDOQCHFPSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-13-12-31-9-8-30(13)16-7-6-15-11-27-29-21(18(15)10-16)28-20(26)17-4-3-5-19(14(17)2)22(23,24)25/h3-7,10-11,13,20H,8-9,12,26H2,1-2H3,(H,28,29)/t13?,20-/m0/s1.
What are the key properties of (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 431.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).