4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid

C15H21N7O2 — CID 155778399

IUPAC4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C15H21N7O2/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15/h2,4-5,12H,1,3,6-11H2,(H,23,24)
InChIKeyIWCQVXOKRJOYRW-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.26
Rot. Bonds7

About 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid

4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid (PubChem CID 155778399) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
PubChem CID155778399
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1
InChIInChI=1S/C15H21N7O2/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15/h2,4-5,12H,1,3,6-11H2,(H,23,24)
InChIKeyIWCQVXOKRJOYRW-UHFFFAOYSA-N
XLogP0.26
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
2,2-Difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid
CID 167883483
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid
CID 14392357
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride
CID 67870710
4-(4-Pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride
CID 67870866
1-[6-Amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 118965407
4-[Bis(pyrimidin-2-ylmethyl)amino]butanoic acid
CID 123413213
1-[6-Amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 145051823
4-Methyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 152268396
2-[4-[Hydroxy(methyl)boranyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetic acid
CID 153438178
4-[amino-[(Z)-2-amino-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid
CID 156057509
4-Methyl-1-[2-[methyl-(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 156315503

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid (CID 155778399) is 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid is O=C(O)CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1.
What is the InChIKey of 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid?
The InChIKey is IWCQVXOKRJOYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15/h2,4-5,12H,1,3,6-11H2,(H,23,24).
What are the key properties of 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid?
4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid has a molecular weight of 331.38 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 155778399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).