2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide

C23H26N6OS — CID 66973694

IUPAC2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H26N6OS/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)17-6-3-2-4-7-17)31-19-9-5-8-18(14-19)26-21(30)15-24/h2-9,14,16H,10-13,15,24H2,1H3,(H,26,30)
InChIKeyPRPJPXKHEXEWMD-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.94
Rot. Bonds6

About 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide

2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide (PubChem CID 66973694) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide
PubChem CID66973694
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide
SMILESCN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H26N6OS/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)17-6-3-2-4-7-17)31-19-9-5-8-18(14-19)26-21(30)15-24/h2-9,14,16H,10-13,15,24H2,1H3,(H,26,30)
InChIKeyPRPJPXKHEXEWMD-UHFFFAOYSA-N
XLogP2.94
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide (CID 66973694) is 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide is CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide?
The InChIKey is PRPJPXKHEXEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-28-10-12-29(13-11-28)23-25-16-20(22(27-23)17-6-3-2-4-7-17)31-19-9-5-8-18(14-19)26-21(30)15-24/h2-9,14,16H,10-13,15,24H2,1H3,(H,26,30).
What are the key properties of 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide?
2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide has a molecular weight of 434.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 66973694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).