4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C21H29N9O — CID 11711534

IUPAC4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C21H29N9O/c1-3-23-19-17(14-25-21(26-19)24-9-6-16-4-7-22-8-5-16)20-28-27-18(31-20)15-30-12-10-29(2)11-13-30/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyYMOCWECHTHXSJA-UHFFFAOYSA-N
MW423.53 g/mol
LogP1.76
Rot. Bonds9

About 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 11711534) has the molecular formula C21H29N9O and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID11711534
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C21H29N9O/c1-3-23-19-17(14-25-21(26-19)24-9-6-16-4-7-22-8-5-16)20-28-27-18(31-20)15-30-12-10-29(2)11-13-30/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3,(H2,23,24,25,26)
InChIKeyYMOCWECHTHXSJA-UHFFFAOYSA-N
XLogP1.76
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 11711534) is 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1.
What is the InChIKey of 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is YMOCWECHTHXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O/c1-3-23-19-17(14-25-21(26-19)24-9-6-16-4-7-22-8-5-16)20-28-27-18(31-20)15-30-12-10-29(2)11-13-30/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 423.53 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11711534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).