5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine

C22H30N8O2 — CID 44589761

IUPAC5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCCCOc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C22H30N8O2/c1-3-14-31-20-18(15-25-22(26-20)24-9-6-17-4-7-23-8-5-17)21-28-27-19(32-21)16-30-12-10-29(2)11-13-30/h4-5,7-8,15H,3,6,9-14,16H2,1-2H3,(H,24,25,26)
InChIKeyCRNIYOZEJRXXAF-UHFFFAOYSA-N
MW438.54 g/mol
LogP2.11
Rot. Bonds10

About 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine

5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine (PubChem CID 44589761) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
PubChem CID44589761
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCCCOc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C22H30N8O2/c1-3-14-31-20-18(15-25-22(26-20)24-9-6-17-4-7-23-8-5-17)21-28-27-19(32-21)16-30-12-10-29(2)11-13-30/h4-5,7-8,15H,3,6,9-14,16H2,1-2H3,(H,24,25,26)
InChIKeyCRNIYOZEJRXXAF-UHFFFAOYSA-N
XLogP2.11
TPSA105.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine (CID 44589761) is 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine is CCCOc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1.
What is the InChIKey of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
The InChIKey is CRNIYOZEJRXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-3-14-31-20-18(15-25-22(26-20)24-9-6-17-4-7-23-8-5-17)21-28-27-19(32-21)16-30-12-10-29(2)11-13-30/h4-5,7-8,15H,3,6,9-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine?
5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine has a molecular weight of 438.54 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-propoxy-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 44589761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).