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

C25H28N6OS — CID 156526647

IUPAC(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C25H28N6OS/c1-27-14-17-4-2-3-5-21(17)19-12-23(33-16-19)24(26)29-25-22-13-20(31-8-10-32-11-9-31)7-6-18(22)15-28-30-25/h2-7,12-13,15-16,24,27H,8-11,14,26H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyHYSUZWGQFWJTQY-DEOSSOPVSA-N
MW460.61 g/mol
LogP3.98
Rot. Bonds7

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

(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine (PubChem CID 156526647) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine.

Molecular Properties

Compound Name(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
PubChem CID156526647
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C25H28N6OS/c1-27-14-17-4-2-3-5-21(17)19-12-23(33-16-19)24(26)29-25-22-13-20(31-8-10-32-11-9-31)7-6-18(22)15-28-30-25/h2-7,12-13,15-16,24,27H,8-11,14,26H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyHYSUZWGQFWJTQY-DEOSSOPVSA-N
XLogP3.98
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
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-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The IUPAC name of (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine (CID 156526647) is (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine.
What is the SMILES notation for (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The canonical SMILES for (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine is CNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The InChIKey is HYSUZWGQFWJTQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-27-14-17-4-2-3-5-21(17)19-12-23(33-16-19)24(26)29-25-22-13-20(31-8-10-32-11-9-31)7-6-18(22)15-28-30-25/h2-7,12-13,15-16,24,27H,8-11,14,26H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine?
(1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine has a molecular weight of 460.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine is sourced from PubChem (CID 156526647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).