N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine

C23H27F2N5 — CID 156527282

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C23H27F2N5/c1-14-18(5-4-6-19(14)22(24)25)15(2)27-23-21-13-17(30-11-9-26-10-12-30)7-8-20(21)16(3)28-29-23/h4-8,13,15,22,26H,9-12H2,1-3H3,(H,27,29)/t15-/m1/s1
InChIKeyZFAARKKRLSOLKY-OAHLLOKOSA-N
MW411.50 g/mol
LogP4.77
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine

N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine (PubChem CID 156527282) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
PubChem CID156527282
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
SMILESCc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C23H27F2N5/c1-14-18(5-4-6-19(14)22(24)25)15(2)27-23-21-13-17(30-11-9-26-10-12-30)7-8-20(21)16(3)28-29-23/h4-8,13,15,22,26H,9-12H2,1-3H3,(H,27,29)/t15-/m1/s1
InChIKeyZFAARKKRLSOLKY-OAHLLOKOSA-N
XLogP4.77
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]phthalazin-1-amine
CID 159136648
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
(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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine (CID 156527282) is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine is Cc1c(C(F)F)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CCNCC3)cc12.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine?
The InChIKey is ZFAARKKRLSOLKY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-14-18(5-4-6-19(14)22(24)25)15(2)27-23-21-13-17(30-11-9-26-10-12-30)7-8-20(21)16(3)28-29-23/h4-8,13,15,22,26H,9-12H2,1-3H3,(H,27,29)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine has a molecular weight of 411.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine is sourced from PubChem (CID 156527282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).