(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine

C21H24ClN5O — CID 156526600

IUPAC(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCc1cccc([C@@H](N)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)c1Cl
InChIInChI=1S/C21H24ClN5O/c1-13-4-3-5-17(19(13)22)20(23)24-21-18-12-15(27-8-10-28-11-9-27)6-7-16(18)14(2)25-26-21/h3-7,12,20H,8-11,23H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyNCJGEJLLISKWPP-FQEVSTJZSA-N
MW397.91 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine

(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine (PubChem CID 156526600) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
PubChem CID156526600
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCc1cccc([C@@H](N)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)c1Cl
InChIInChI=1S/C21H24ClN5O/c1-13-4-3-5-17(19(13)22)20(23)24-21-18-12-15(27-8-10-28-11-9-27)6-7-16(18)14(2)25-26-21/h3-7,12,20H,8-11,23H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyNCJGEJLLISKWPP-FQEVSTJZSA-N
XLogP3.81
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.81
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

(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526631
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
CID 158500530
4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium
CID 160814004
(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
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776
(1S)-N'-[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]methanediamine
CID 156526918
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The IUPAC name of (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine (CID 156526600) is (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine.
What is the SMILES notation for (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The canonical SMILES for (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine is Cc1cccc([C@@H](N)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The InChIKey is NCJGEJLLISKWPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-13-4-3-5-17(19(13)22)20(23)24-21-18-12-15(27-8-10-28-11-9-27)6-7-16(18)14(2)25-26-21/h3-7,12,20H,8-11,23H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine has a molecular weight of 397.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine is sourced from PubChem (CID 156526600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).