4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C26H28N6OS — CID 156526627

IUPAC4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C26H28N6OS/c1-17(23-9-10-24(34-23)21-6-4-3-5-18(21)14-27-2)30-26-22-13-20(8-7-19(22)15-29-31-26)32-12-11-28-25(33)16-32/h3-10,13,15,17,27H,11-12,14,16H2,1-2H3,(H,28,33)(H,30,31)/t17-/m1/s1
InChIKeyIZNUBBVEGKDRKJ-QGZVFWFLSA-N
MW472.62 g/mol
LogP4.19
Rot. Bonds7

About 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526627) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526627
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C26H28N6OS/c1-17(23-9-10-24(34-23)21-6-4-3-5-18(21)14-27-2)30-26-22-13-20(8-7-19(22)15-29-31-26)32-12-11-28-25(33)16-32/h3-10,13,15,17,27H,11-12,14,16H2,1-2H3,(H,28,33)(H,30,31)/t17-/m1/s1
InChIKeyIZNUBBVEGKDRKJ-QGZVFWFLSA-N
XLogP4.19
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526627) is 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N4CCNC(=O)C4)cc23)s1.
What is the InChIKey of 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is IZNUBBVEGKDRKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-17(23-9-10-24(34-23)21-6-4-3-5-18(21)14-27-2)30-26-22-13-20(8-7-19(22)15-29-31-26)32-12-11-28-25(33)16-32/h3-10,13,15,17,27H,11-12,14,16H2,1-2H3,(H,28,33)(H,30,31)/t17-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?
4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 472.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).