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

C24H27N9O — CID 44589801

IUPAC4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(CN3CCNCC3)o2)cc1
InChIInChI=1S/C24H27N9O/c1-2-4-19(5-3-1)29-22-20(23-32-31-21(34-23)17-33-14-12-26-13-15-33)16-28-24(30-22)27-11-8-18-6-9-25-10-7-18/h1-7,9-10,16,26H,8,11-15,17H2,(H2,27,28,29,30)
InChIKeyIEHQHTOQYXIGFH-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.72
Rot. Bonds9

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

4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44589801) has the molecular formula C24H27N9O and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44589801
Molecular FormulaC24H27N9O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(CN3CCNCC3)o2)cc1
InChIInChI=1S/C24H27N9O/c1-2-4-19(5-3-1)29-22-20(23-32-31-21(34-23)17-33-14-12-26-13-15-33)16-28-24(30-22)27-11-8-18-6-9-25-10-7-18/h1-7,9-10,16,26H,8,11-15,17H2,(H2,27,28,29,30)
InChIKeyIEHQHTOQYXIGFH-UHFFFAOYSA-N
XLogP2.72
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44589801) is 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(CN3CCNCC3)o2)cc1.
What is the InChIKey of 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is IEHQHTOQYXIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O/c1-2-4-19(5-3-1)29-22-20(23-32-31-21(34-23)17-33-14-12-26-13-15-33)16-28-24(30-22)27-11-8-18-6-9-25-10-7-18/h1-7,9-10,16,26H,8,11-15,17H2,(H2,27,28,29,30).
What are the key properties of 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 457.54 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenyl-5-[5-(piperazin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44589801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).