2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C16H24N8O2 — CID 118499955

IUPAC2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12?,13-/m0/s1
InChIKeyIRCGPPHBFQXHPF-ABLWVSNPSA-N
MW360.42 g/mol
LogP0.23
Rot. Bonds8

About 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499955) has the molecular formula C16H24N8O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499955
Molecular FormulaC16H24N8O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12?,13-/m0/s1
InChIKeyIRCGPPHBFQXHPF-ABLWVSNPSA-N
XLogP0.23
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499851
(2S)-2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499869
2-[(1S)-2-(2-morpholin-4-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499872
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499884
2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499886
(2S,3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118499901
(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499953
(2S)-2-[(1S)-2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499981
2-[(1S)-2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499985
2-[2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123273588
2-[2-(2-piperidin-4-yloxypyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123553046

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499955) is 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is IRCGPPHBFQXHPF-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12?,13-/m0/s1.
What are the key properties of 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 360.42 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).