5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C21H29N9O — CID 11517444

IUPAC5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1
InChIInChI=1S/C21H29N9O/c1-2-6-24-19-17(20-29-28-18(31-20)15-30-12-10-23-11-13-30)14-26-21(27-19)25-9-5-16-3-7-22-8-4-16/h3-4,7-8,14,23H,2,5-6,9-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyAOGSXPPPFJBSRA-UHFFFAOYSA-N
MW423.53 g/mol
LogP1.80
Rot. Bonds10

About 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 11517444) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID11517444
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1
InChIInChI=1S/C21H29N9O/c1-2-6-24-19-17(20-29-28-18(31-20)15-30-12-10-23-11-13-30)14-26-21(27-19)25-9-5-16-3-7-22-8-4-16/h3-4,7-8,14,23H,2,5-6,9-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyAOGSXPPPFJBSRA-UHFFFAOYSA-N
XLogP1.80
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 11517444) is 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCNCC2)o1.
What is the InChIKey of 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is AOGSXPPPFJBSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O/c1-2-6-24-19-17(20-29-28-18(31-20)15-30-12-10-23-11-13-30)14-26-21(27-19)25-9-5-16-3-7-22-8-4-16/h3-4,7-8,14,23H,2,5-6,9-13,15H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 423.53 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11517444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).