2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C26H29N7O5 — CID 95920681

IUPAC2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3cc(N4CCN(c5ccccc5)CC4)ncn3c2=O)cc(OC)c1OC
InChIInChI=1S/C26H29N7O5/c1-36-20-13-18(14-21(37-2)25(20)38-3)28-24(34)16-33-26(35)32-17-27-22(15-23(32)29-33)31-11-9-30(10-12-31)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,34)
InChIKeyIJXJSDNBYTVBHZ-UHFFFAOYSA-N
MW519.56 g/mol
LogP1.88
Rot. Bonds8

About 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 95920681) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID95920681
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3cc(N4CCN(c5ccccc5)CC4)ncn3c2=O)cc(OC)c1OC
InChIInChI=1S/C26H29N7O5/c1-36-20-13-18(14-21(37-2)25(20)38-3)28-24(34)16-33-26(35)32-17-27-22(15-23(32)29-33)31-11-9-30(10-12-31)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,34)
InChIKeyIJXJSDNBYTVBHZ-UHFFFAOYSA-N
XLogP1.88
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920628
2-(4-phenylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2653964
N-(2-methoxy-5-methylphenyl)-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920657
2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95921785
N-butyl-2-[7-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920642
2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920674
3,4,5-trimethoxy-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545207
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 37406662
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 122278568
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 95920681) is 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc3cc(N4CCN(c5ccccc5)CC4)ncn3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is IJXJSDNBYTVBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-36-20-13-18(14-21(37-2)25(20)38-3)28-24(34)16-33-26(35)32-17-27-22(15-23(32)29-33)31-11-9-30(10-12-31)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,34).
What are the key properties of 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 519.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 95920681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).