5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C18H23FN8 — CID 167972006

IUPAC5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCN1CCN(C(CNc2cc(N)n3ncnc3n2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN8/c1-25-6-8-26(9-7-25)15(13-2-4-14(19)5-3-13)11-21-17-10-16(20)27-18(24-17)22-12-23-27/h2-5,10,12,15H,6-9,11,20H2,1H3,(H,21,22,23,24)
InChIKeyVEDKRRBRZMYYJO-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.25
Rot. Bonds5

About 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 167972006) has the molecular formula C18H23FN8 and a molecular weight of 370.44 g/mol. Its IUPAC name is 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID167972006
Molecular FormulaC18H23FN8
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCN1CCN(C(CNc2cc(N)n3ncnc3n2)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN8/c1-25-6-8-26(9-7-25)15(13-2-4-14(19)5-3-13)11-21-17-10-16(20)27-18(24-17)22-12-23-27/h2-5,10,12,15H,6-9,11,20H2,1H3,(H,21,22,23,24)
InChIKeyVEDKRRBRZMYYJO-UHFFFAOYSA-N
XLogP1.25
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 167972006) is 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is CN1CCN(C(CNc2cc(N)n3ncnc3n2)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is VEDKRRBRZMYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN8/c1-25-6-8-26(9-7-25)15(13-2-4-14(19)5-3-13)11-21-17-10-16(20)27-18(24-17)22-12-23-27/h2-5,10,12,15H,6-9,11,20H2,1H3,(H,21,22,23,24).
What are the key properties of 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 370.44 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 167972006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).