1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one

C25H27N7OS — CID 156526601

IUPAC1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C25H27N7OS/c1-27-12-16-4-2-3-5-20(16)18-10-22(34-15-18)24(26)30-25-21-11-19(7-6-17(21)13-29-31-25)32-9-8-28-14-23(32)33/h2-7,10-11,13,15,24,27-28H,8-9,12,14,26H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyCYFOAXGDWOMVIK-DEOSSOPVSA-N
MW473.61 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one

1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526601) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
PubChem CID156526601
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC Name1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1
InChIInChI=1S/C25H27N7OS/c1-27-12-16-4-2-3-5-20(16)18-10-22(34-15-18)24(26)30-25-21-11-19(7-6-17(21)13-29-31-25)32-9-8-28-14-23(32)33/h2-7,10-11,13,15,24,27-28H,8-9,12,14,26H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyCYFOAXGDWOMVIK-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'}

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

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Related Compounds

US11702418, Example 1-30
CID 156495565
US11702418, Example 1-26
CID 156526879
US11702418, Example 1-17
CID 156527016
US11702418, Example 1-18
CID 156527032
US11702418, Example 2-1
CID 156495634
US11702418, Example 1-3
CID 156495719
US11702418, Example 1-23
CID 156526604
US11702418, Example 1-16
CID 156526627
US11702418, Example 3-5
CID 156526868
US11702418, Example 1-20
CID 156526870
US11702418, Example 1-15
CID 156526875
US11702418, Example 3-6
CID 156526885

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The IUPAC name of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526601) is 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one.
What is the SMILES notation for 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The canonical SMILES for 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is CNCc1ccccc1-c1csc([C@@H](N)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.
What is the InChIKey of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
The InChIKey is CYFOAXGDWOMVIK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N7OS/c1-27-12-16-4-2-3-5-20(16)18-10-22(34-15-18)24(26)30-25-21-11-19(7-6-17(21)13-29-31-25)32-9-8-28-14-23(32)33/h2-7,10-11,13,15,24,27-28H,8-9,12,14,26H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one?
1-[4-[[(S)-amino-[4-[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 1-[4-[[(S)-amino-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).