N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide

C23H29N7O3 — CID 41002644

IUPACN-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
SMILESCc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C23H29N7O3/c1-17-4-2-5-18(14-17)27-20(31)15-19-22(33)24-8-9-30(19)21(32)16-28-10-12-29(13-11-28)23-25-6-3-7-26-23/h2-7,14,19H,8-13,15-16H2,1H3,(H,24,33)(H,27,31)/t19-/m0/s1
InChIKeyUHNONCSMUWQVEO-IBGZPJMESA-N
MW451.53 g/mol
LogP0.26
Rot. Bonds6

About N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide

N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide (PubChem CID 41002644) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
PubChem CID41002644
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC NameN-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
SMILESCc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C23H29N7O3/c1-17-4-2-5-18(14-17)27-20(31)15-19-22(33)24-8-9-30(19)21(32)16-28-10-12-29(13-11-28)23-25-6-3-7-26-23/h2-7,14,19H,8-13,15-16H2,1H3,(H,24,33)(H,27,31)/t19-/m0/s1
InChIKeyUHNONCSMUWQVEO-IBGZPJMESA-N
XLogP0.26
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17039250
2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628875
2-[(2S)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628872
N-(4-chlorophenyl)-2-[(2R)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 29111510
N-(3,5-dimethylphenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43854548
N-(2,5-dimethoxyphenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832281
N-(2,4-dimethylphenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832398
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17036588
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2981146
N-(4-acetylphenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17027650
2-[(2S)-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 29104282
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide (CID 41002644) is N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide is Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide?
The InChIKey is UHNONCSMUWQVEO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N7O3/c1-17-4-2-5-18(14-17)27-20(31)15-19-22(33)24-8-9-30(19)21(32)16-28-10-12-29(13-11-28)23-25-6-3-7-26-23/h2-7,14,19H,8-13,15-16H2,1H3,(H,24,33)(H,27,31)/t19-/m0/s1.
What are the key properties of N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide?
N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 41002644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).