4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one

C25H27N7OS — CID 156526626

IUPAC4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1ccc([C@@H](N)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C25H27N7OS/c1-27-13-16-4-2-3-5-19(16)21-8-9-22(34-21)24(26)30-25-20-12-18(7-6-17(20)14-29-31-25)32-11-10-28-23(33)15-32/h2-9,12,14,24,27H,10-11,13,15,26H2,1H3,(H,28,33)(H,30,31)/t24-/m0/s1
InChIKeyXYLGQQAFNUKRFJ-DEOSSOPVSA-N
MW473.61 g/mol
LogP3.08
Rot. Bonds7

About 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one

4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526626) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526626
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1ccc([C@@H](N)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C25H27N7OS/c1-27-13-16-4-2-3-5-19(16)21-8-9-22(34-21)24(26)30-25-20-12-18(7-6-17(20)14-29-31-25)32-11-10-28-23(33)15-32/h2-9,12,14,24,27H,10-11,13,15,26H2,1H3,(H,28,33)(H,30,31)/t24-/m0/s1
InChIKeyXYLGQQAFNUKRFJ-DEOSSOPVSA-N
XLogP3.08
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.08
H-Bond Donors ≤ 54
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 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526626) is 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1ccc([C@@H](N)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1.
What is the InChIKey of 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is XYLGQQAFNUKRFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-27-13-16-4-2-3-5-19(16)21-8-9-22(34-21)24(26)30-25-20-12-18(7-6-17(20)14-29-31-25)32-11-10-28-23(33)15-32/h2-9,12,14,24,27H,10-11,13,15,26H2,1H3,(H,28,33)(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 473.61 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(S)-amino-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).