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

C20H27N9O — CID 44589721

IUPAC4-N-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C20H27N9O/c1-21-18-16(13-24-20(25-18)23-8-5-15-3-6-22-7-4-15)19-27-26-17(30-19)14-29-11-9-28(2)10-12-29/h3-4,6-7,13H,5,8-12,14H2,1-2H3,(H2,21,23,24,25)
InChIKeySWAXROVYJJFEOC-UHFFFAOYSA-N
MW409.50 g/mol
LogP1.37
Rot. Bonds8

About 4-N-methyl-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-methyl-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 44589721) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is 4-N-methyl-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-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44589721
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name4-N-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C20H27N9O/c1-21-18-16(13-24-20(25-18)23-8-5-15-3-6-22-7-4-15)19-27-26-17(30-19)14-29-11-9-28(2)10-12-29/h3-4,6-7,13H,5,8-12,14H2,1-2H3,(H2,21,23,24,25)
InChIKeySWAXROVYJJFEOC-UHFFFAOYSA-N
XLogP1.37
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-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-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44589721) is 4-N-methyl-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-methyl-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-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1.
What is the InChIKey of 4-N-methyl-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 SWAXROVYJJFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O/c1-21-18-16(13-24-20(25-18)23-8-5-15-3-6-22-7-4-15)19-27-26-17(30-19)14-29-11-9-28(2)10-12-29/h3-4,6-7,13H,5,8-12,14H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 4-N-methyl-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-methyl-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 409.50 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-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 44589721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).