(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

C27H33F3N6 — CID 156526927

IUPAC(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
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCC5(CCCN5C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6/c1-17-20(6-4-7-23(17)27(28,29)30)24(31)32-25-22-16-19(8-9-21(22)18(2)33-34-25)36-14-11-26(12-15-36)10-5-13-35(26)3/h4,6-9,16,24H,5,10-15,31H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyRGPZFYVITKKIFY-DEOSSOPVSA-N
MW498.60 g/mol
LogP5.40
Rot. Bonds4

About (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

(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 (PubChem CID 156526927) has the molecular formula C27H33F3N6 and a molecular weight of 498.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156526927
Molecular FormulaC27H33F3N6
Molecular Weight498.60 g/mol
Exact Mass498.27
IUPAC Name(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
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCC5(CCCN5C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H33F3N6/c1-17-20(6-4-7-23(17)27(28,29)30)24(31)32-25-22-16-19(8-9-21(22)18(2)33-34-25)36-14-11-26(12-15-36)10-5-13-35(26)3/h4,6-9,16,24H,5,10-15,31H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyRGPZFYVITKKIFY-DEOSSOPVSA-N
XLogP5.40
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
(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'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
CID 156526918
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845618
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526631
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526600
4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium
CID 160814004
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCC5(CCCN5C)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RGPZFYVITKKIFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33F3N6/c1-17-20(6-4-7-23(17)27(28,29)30)24(31)32-25-22-16-19(8-9-21(22)18(2)33-34-25)36-14-11-26(12-15-36)10-5-13-35(26)3/h4,6-9,16,24H,5,10-15,31H2,1-3H3,(H,32,34)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156526927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).