3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid

C27H29N9O3 — CID 56944711

IUPAC3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN(CCC(=O)O)CC6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C27H29N9O3/c28-26-31-15-19(16-32-26)21-4-3-20(17-29-21)27(7-1-8-27)25-33-24(39-34-25)18-2-5-22(30-14-18)36-12-10-35(11-13-36)9-6-23(37)38/h2-5,14-17H,1,6-13H2,(H,37,38)(H2,28,31,32)
InChIKeyZAZPAKSJQXFFNK-UHFFFAOYSA-N
MW527.59 g/mol
LogP2.63
Rot. Bonds8

About 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid

3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 56944711) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID56944711
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN(CCC(=O)O)CC6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C27H29N9O3/c28-26-31-15-19(16-32-26)21-4-3-20(17-29-21)27(7-1-8-27)25-33-24(39-34-25)18-2-5-22(30-14-18)36-12-10-35(11-13-36)9-6-23(37)38/h2-5,14-17H,1,6-13H2,(H,37,38)(H2,28,31,32)
InChIKeyZAZPAKSJQXFFNK-UHFFFAOYSA-N
XLogP2.63
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

CID 68074929
CID 68074929
CID 56943733
CID 56943733
CID 56943735
CID 56943735
CID 56943831
CID 56943831
CID 56943833
CID 56943833
CID 56943835
CID 56943835
CID 56943836
CID 56943836
CID 56943931
CID 56943931
CID 56943934
CID 56943934
CID 56944027
CID 56944027
CID 56944028
CID 56944028
CID 56944127
CID 56944127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid (CID 56944711) is 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCN(CCC(=O)O)CC6)nc5)n4)CCC3)cn2)cn1.
What is the InChIKey of 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is ZAZPAKSJQXFFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c28-26-31-15-19(16-32-26)21-4-3-20(17-29-21)27(7-1-8-27)25-33-24(39-34-25)18-2-5-22(30-14-18)36-12-10-35(11-13-36)9-6-23(37)38/h2-5,14-17H,1,6-13H2,(H,37,38)(H2,28,31,32).
What are the key properties of 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid?
3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 527.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 56944711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).