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

C45H47F6N11O2 — CID 156527117

IUPAC4-[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
SMILESCc1c([C@H](Nc2nncc3ccc(N4CCOCC4C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC(=O)N(C)CC4C)ccc23)cccc1C(F)(F)F
InChIInChI=1S/C45H47F6N11O2/c1-24-21-60(5)38(63)22-62(24)30-14-15-33-35(19-30)43(54-39(52)31-8-6-10-36(26(31)3)44(46,47)48)59-58-41(33)55-40(32-9-7-11-37(27(32)4)45(49,50)51)56-42-34-18-29(13-12-28(34)20-53-57-42)61-16-17-64-23-25(61)2/h6-15,18-20,24-25,39-40H,16-17,21-23,52H2,1-5H3,(H,54,59)(H,55,58)(H,56,57)/t24?,25?,39-,40-/m0/s1
InChIKeyGJZUKXLYTJKMCS-SWQCKMPESA-N
MW887.93 g/mol
LogP8.41
Rot. Bonds10

About 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

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 (PubChem CID 156527117) has the molecular formula C45H47F6N11O2 and a molecular weight of 887.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID156527117
Molecular FormulaC45H47F6N11O2
Molecular Weight887.93 g/mol
Exact Mass887.38
IUPAC Name4-[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
SMILESCc1c([C@H](Nc2nncc3ccc(N4CCOCC4C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC(=O)N(C)CC4C)ccc23)cccc1C(F)(F)F
InChIInChI=1S/C45H47F6N11O2/c1-24-21-60(5)38(63)22-62(24)30-14-15-33-35(19-30)43(54-39(52)31-8-6-10-36(26(31)3)44(46,47)48)59-58-41(33)55-40(32-9-7-11-37(27(32)4)45(49,50)51)56-42-34-18-29(13-12-28(34)20-53-57-42)61-16-17-64-23-25(61)2/h6-15,18-20,24-25,39-40H,16-17,21-23,52H2,1-5H3,(H,54,59)(H,55,58)(H,56,57)/t24?,25?,39-,40-/m0/s1
InChIKeyGJZUKXLYTJKMCS-SWQCKMPESA-N
XLogP8.41
TPSA149.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.93
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S)-N'-[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526760
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
(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
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c([C@H](Nc2nncc3ccc(N4CCOCC4C)cc23)Nc2nnc(N[C@H](N)c3cccc(C(F)(F)F)c3C)c3cc(N4CC(=O)N(C)CC4C)ccc23)cccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GJZUKXLYTJKMCS-SWQCKMPESA-N. The full InChI is InChI=1S/C45H47F6N11O2/c1-24-21-60(5)38(63)22-62(24)30-14-15-33-35(19-30)43(54-39(52)31-8-6-10-36(26(31)3)44(46,47)48)59-58-41(33)55-40(32-9-7-11-37(27(32)4)45(49,50)51)56-42-34-18-29(13-12-28(34)20-53-57-42)61-16-17-64-23-25(61)2/h6-15,18-20,24-25,39-40H,16-17,21-23,52H2,1-5H3,(H,54,59)(H,55,58)(H,56,57)/t24?,25?,39-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 887.93 g/mol, XLogP of 8.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).