2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

C20H25F3N8 — CID 118039572

IUPAC2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)CC1
InChIInChI=1S/C20H25F3N8/c1-28-10-12-29(13-11-28)7-3-8-30(16-5-2-4-15(14-16)20(21,22)23)19-26-18-17(24)25-6-9-31(18)27-19/h2,4-6,9,14H,3,7-8,10-13H2,1H3,(H2,24,25)
InChIKeyFMVSOIMFUWZWAQ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.50
Rot. Bonds6

About 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 118039572) has the molecular formula C20H25F3N8 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.

Molecular Properties

Compound Name2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID118039572
Molecular FormulaC20H25F3N8
Molecular Weight434.47 g/mol
Exact Mass434.22
IUPAC Name2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)CC1
InChIInChI=1S/C20H25F3N8/c1-28-10-12-29(13-11-28)7-3-8-30(16-5-2-4-15(14-16)20(21,22)23)19-26-18-17(24)25-6-9-31(18)27-19/h2,4-6,9,14H,3,7-8,10-13H2,1H3,(H2,24,25)
InChIKeyFMVSOIMFUWZWAQ-UHFFFAOYSA-N
XLogP2.50
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The IUPAC name of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 118039572) is 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.
What is the SMILES notation for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The canonical SMILES for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is CN1CCN(CCCN(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)CC1.
What is the InChIKey of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is FMVSOIMFUWZWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8/c1-28-10-12-29(13-11-28)7-3-8-30(16-5-2-4-15(14-16)20(21,22)23)19-26-18-17(24)25-6-9-31(18)27-19/h2,4-6,9,14H,3,7-8,10-13H2,1H3,(H2,24,25).
What are the key properties of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 434.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 118039572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).