3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine

C20H34F2N6 — CID 69244805

IUPAC3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine
SMILESCC(C)CCNc1c(F)c(NCCN2CCCC2)nc(N2CCNCC2)c1F
InChIInChI=1S/C20H34F2N6/c1-15(2)5-6-24-18-16(21)19(25-9-12-27-10-3-4-11-27)26-20(17(18)22)28-13-7-23-8-14-28/h15,23H,3-14H2,1-2H3,(H2,24,25,26)
InChIKeyGXPUEMLHTQUFCF-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.74
Rot. Bonds9

About 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine

3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine (PubChem CID 69244805) has the molecular formula C20H34F2N6 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine
PubChem CID69244805
Molecular FormulaC20H34F2N6
Molecular Weight396.53 g/mol
Exact Mass396.28
IUPAC Name3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine
SMILESCC(C)CCNc1c(F)c(NCCN2CCCC2)nc(N2CCNCC2)c1F
InChIInChI=1S/C20H34F2N6/c1-15(2)5-6-24-18-16(21)19(25-9-12-27-10-3-4-11-27)26-20(17(18)22)28-13-7-23-8-14-28/h15,23H,3-14H2,1-2H3,(H2,24,25,26)
InChIKeyGXPUEMLHTQUFCF-UHFFFAOYSA-N
XLogP2.74
TPSA55.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine?
The IUPAC name of 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine (CID 69244805) is 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine.
What is the SMILES notation for 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine?
The canonical SMILES for 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine is CC(C)CCNc1c(F)c(NCCN2CCCC2)nc(N2CCNCC2)c1F.
What is the InChIKey of 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine?
The InChIKey is GXPUEMLHTQUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N6/c1-15(2)5-6-24-18-16(21)19(25-9-12-27-10-3-4-11-27)26-20(17(18)22)28-13-7-23-8-14-28/h15,23H,3-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine?
3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine has a molecular weight of 396.53 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-N-(3-methylbutyl)-6-piperazin-1-yl-2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,4-diamine is sourced from PubChem (CID 69244805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).