(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid

C25H25N9O3 — CID 56944516

IUPAC(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN[C@H](C(=O)O)C6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C25H25N9O3/c26-24-30-11-16(12-31-24)18-4-3-17(13-28-18)25(6-1-7-25)23-32-21(37-33-23)15-2-5-20(29-10-15)34-9-8-27-19(14-34)22(35)36/h2-5,10-13,19,27H,1,6-9,14H2,(H,35,36)(H2,26,30,31)/t19-/m0/s1
InChIKeyWNIMYOPSPHQOFG-IBGZPJMESA-N
MW499.54 g/mol
LogP1.90
Rot. Bonds6

About (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid

(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 56944516) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid
PubChem CID56944516
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN[C@H](C(=O)O)C6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C25H25N9O3/c26-24-30-11-16(12-31-24)18-4-3-17(13-28-18)25(6-1-7-25)23-32-21(37-33-23)15-2-5-20(29-10-15)34-9-8-27-19(14-34)22(35)36/h2-5,10-13,19,27H,1,6-9,14H2,(H,35,36)(H2,26,30,31)/t19-/m0/s1
InChIKeyWNIMYOPSPHQOFG-IBGZPJMESA-N
XLogP1.90
TPSA169.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid (CID 56944516) is (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN[C@H](C(=O)O)C6)nc5)n4)CCC3)cn2)cn1.
What is the InChIKey of (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
The InChIKey is WNIMYOPSPHQOFG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N9O3/c26-24-30-11-16(12-31-24)18-4-3-17(13-28-18)25(6-1-7-25)23-32-21(37-33-23)15-2-5-20(29-10-15)34-9-8-27-19(14-34)22(35)36/h2-5,10-13,19,27H,1,6-9,14H2,(H,35,36)(H2,26,30,31)/t19-/m0/s1.
What are the key properties of (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid?
(2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56944516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).