2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide

C23H29N7OS — CID 11698132

IUPAC2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCN1CCN(CCNCC(=O)Nc2cccc(Nc3ncc(-c4ccsc4)cn3)c2)CC1
InChIInChI=1S/C23H29N7OS/c1-29-8-10-30(11-9-29)7-6-24-16-22(31)27-20-3-2-4-21(13-20)28-23-25-14-19(15-26-23)18-5-12-32-17-18/h2-5,12-15,17,24H,6-11,16H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyZILDAEZNVGZOCC-UHFFFAOYSA-N
MW451.60 g/mol
LogP2.72
Rot. Bonds9

About 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide

2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide (PubChem CID 11698132) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
PubChem CID11698132
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCN1CCN(CCNCC(=O)Nc2cccc(Nc3ncc(-c4ccsc4)cn3)c2)CC1
InChIInChI=1S/C23H29N7OS/c1-29-8-10-30(11-9-29)7-6-24-16-22(31)27-20-3-2-4-21(13-20)28-23-25-14-19(15-26-23)18-5-12-32-17-18/h2-5,12-15,17,24H,6-11,16H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyZILDAEZNVGZOCC-UHFFFAOYSA-N
XLogP2.72
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide (CID 11698132) is 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide is CN1CCN(CCNCC(=O)Nc2cccc(Nc3ncc(-c4ccsc4)cn3)c2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The InChIKey is ZILDAEZNVGZOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-29-8-10-30(11-9-29)7-6-24-16-22(31)27-20-3-2-4-21(13-20)28-23-25-14-19(15-26-23)18-5-12-32-17-18/h2-5,12-15,17,24H,6-11,16H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide?
2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide has a molecular weight of 451.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 11698132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).