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

C22H31N9O — CID 11524934

IUPAC5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C22H31N9O/c1-3-7-24-20-18(15-26-22(27-20)25-10-6-17-4-8-23-9-5-17)21-29-28-19(32-21)16-31-13-11-30(2)12-14-31/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyGBSOVKNZBBTVEZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.15
Rot. Bonds10

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

5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 11524934) has the molecular formula C22H31N9O and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID11524934
Molecular FormulaC22H31N9O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCN(C)CC2)o1
InChIInChI=1S/C22H31N9O/c1-3-7-24-20-18(15-26-22(27-20)25-10-6-17-4-8-23-9-5-17)21-29-28-19(32-21)16-31-13-11-30(2)12-14-31/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,24,25,26,27)
InChIKeyGBSOVKNZBBTVEZ-UHFFFAOYSA-N
XLogP2.15
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 11524934) is 5-[5-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CCCNc1nc(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-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is GBSOVKNZBBTVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O/c1-3-7-24-20-18(15-26-22(27-20)25-10-6-17-4-8-23-9-5-17)21-29-28-19(32-21)16-31-13-11-30(2)12-14-31/h4-5,8-9,15H,3,6-7,10-14,16H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 437.55 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 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-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11524934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).