1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

C23H31N9O2 — CID 11712415

IUPAC1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C(C)=O)CC2)o1
InChIInChI=1S/C23H31N9O2/c1-3-7-25-21-19(15-27-23(28-21)26-10-6-18-4-8-24-9-5-18)22-30-29-20(34-22)16-31-11-13-32(14-12-31)17(2)33/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,25,26,27,28)
InChIKeyNNPYFNCOVNEEJK-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.06
Rot. Bonds10

About 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 11712415) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID11712415
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Name1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C(C)=O)CC2)o1
InChIInChI=1S/C23H31N9O2/c1-3-7-25-21-19(15-27-23(28-21)26-10-6-18-4-8-24-9-5-18)22-30-29-20(34-22)16-31-11-13-32(14-12-31)17(2)33/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,25,26,27,28)
InChIKeyNNPYFNCOVNEEJK-UHFFFAOYSA-N
XLogP2.06
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone (CID 11712415) is 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone is CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C(C)=O)CC2)o1.
What is the InChIKey of 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is NNPYFNCOVNEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-3-7-25-21-19(15-27-23(28-21)26-10-6-18-4-8-24-9-5-18)22-30-29-20(34-22)16-31-11-13-32(14-12-31)17(2)33/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 465.56 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11712415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).