(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine

C26H30N6OS — CID 156526648

IUPAC(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCN(C)Cc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C26H30N6OS/c1-31(2)16-19-5-3-4-6-22(19)20-13-24(34-17-20)25(27)29-26-23-14-21(32-9-11-33-12-10-32)8-7-18(23)15-28-30-26/h3-8,13-15,17,25H,9-12,16,27H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyYAITZTQVPVFPCG-VWLOTQADSA-N
MW474.63 g/mol
LogP4.33
Rot. Bonds7

About (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine

(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine (PubChem CID 156526648) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine.

Molecular Properties

Compound Name(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
PubChem CID156526648
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCN(C)Cc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C26H30N6OS/c1-31(2)16-19-5-3-4-6-22(19)20-13-24(34-17-20)25(27)29-26-23-14-21(32-9-11-33-12-10-32)8-7-18(23)15-28-30-26/h3-8,13-15,17,25H,9-12,16,27H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyYAITZTQVPVFPCG-VWLOTQADSA-N
XLogP4.33
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The IUPAC name of (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine (CID 156526648) is (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine.
What is the SMILES notation for (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The canonical SMILES for (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine is CN(C)Cc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The InChIKey is YAITZTQVPVFPCG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-31(2)16-19-5-3-4-6-22(19)20-13-24(34-17-20)25(27)29-26-23-14-21(32-9-11-33-12-10-32)8-7-18(23)15-28-30-26/h3-8,13-15,17,25H,9-12,16,27H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
(1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine has a molecular weight of 474.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine is sourced from PubChem (CID 156526648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).