N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

C22H24F3N5O — CID 156526992

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyIQWVLVUQLYXLBM-CYBMUJFWSA-N
MW431.46 g/mol
LogP4.55
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156526992) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156526992
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyIQWVLVUQLYXLBM-CYBMUJFWSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Morpholineethanamine, N-(4,6-diphenyl-3-pyridazinyl)-
CID 6410811
Sos1-IN-12
CID 156495874
1-N,1-N-dimethyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylphthalazine-1,4-diamine
CID 156495704
1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
CID 156526617
4-[4-(3,4-Difluorophenyl)phthalazin-1-yl]morpholine
CID 2333510
4-[6-[2,3-Bis(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine
CID 46226085
2-methyl-3-[(1R)-1-[[4-methyl-7-morpholin-4-yl-6-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]benzonitrile
CID 156495627
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine
CID 156495651
7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine
CID 156527291
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[(6-chloro-4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-2-methylbenzonitrile
CID 168273858
3-[(1R)-1-[(6-fluoro-4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-2-methylbenzonitrile
CID 168282327

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (CID 156526992) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is IQWVLVUQLYXLBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 431.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).