5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C24H25N9O — CID 56943733

IUPAC5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C24H25N9O/c25-23-29-13-17(14-30-23)19-4-3-18(15-27-19)24(6-1-7-24)22-31-21(34-32-22)16-2-5-20(28-12-16)33-10-8-26-9-11-33/h2-5,12-15,26H,1,6-11H2,(H2,25,29,30)
InChIKeyONVQZGXPRJZCMK-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.45
Rot. Bonds5

About 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56943733) has the molecular formula C24H25N9O and a molecular weight of 455.53 g/mol. Its IUPAC name is 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56943733
Molecular FormulaC24H25N9O
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)nc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C24H25N9O/c25-23-29-13-17(14-30-23)19-4-3-18(15-27-19)24(6-1-7-24)22-31-21(34-32-22)16-2-5-20(28-12-16)33-10-8-26-9-11-33/h2-5,12-15,26H,1,6-11H2,(H2,25,29,30)
InChIKeyONVQZGXPRJZCMK-UHFFFAOYSA-N
XLogP2.45
TPSA131.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56943733) is 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)nc5)n4)CCC3)cn2)cn1.
What is the InChIKey of 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ONVQZGXPRJZCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O/c25-23-29-13-17(14-30-23)19-4-3-18(15-27-19)24(6-1-7-24)22-31-21(34-32-22)16-2-5-20(28-12-16)33-10-8-26-9-11-33/h2-5,12-15,26H,1,6-11H2,(H2,25,29,30).
What are the key properties of 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 455.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-(6-piperazin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56943733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).