3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine

C24H24FN11 — CID 155579770

IUPAC3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCC#Cc1nc2c3ncn(CCN4CCN(c5cc(-n6cccn6)ccc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C24H24FN11/c1-2-4-20-29-23-21-22(30-24(26)36(23)31-20)34(16-27-21)14-11-32-9-12-33(13-10-32)19-15-17(5-6-18(19)25)35-8-3-7-28-35/h3,5-8,15-16H,9-14H2,1H3,(H2,26,30)
InChIKeyPBSYJLLEOJDWBR-UHFFFAOYSA-N
MW485.53 g/mol
LogP1.57
Rot. Bonds5

About 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 155579770) has the molecular formula C24H24FN11 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID155579770
Molecular FormulaC24H24FN11
Molecular Weight485.53 g/mol
Exact Mass485.22
IUPAC Name3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCC#Cc1nc2c3ncn(CCN4CCN(c5cc(-n6cccn6)ccc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C24H24FN11/c1-2-4-20-29-23-21-22(30-24(26)36(23)31-20)34(16-27-21)14-11-32-9-12-33(13-10-32)19-15-17(5-6-18(19)25)35-8-3-7-28-35/h3,5-8,15-16H,9-14H2,1H3,(H2,26,30)
InChIKeyPBSYJLLEOJDWBR-UHFFFAOYSA-N
XLogP1.57
TPSA111.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 155579770) is 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine is CC#Cc1nc2c3ncn(CCN4CCN(c5cc(-n6cccn6)ccc5F)CC4)c3nc(N)n2n1.
What is the InChIKey of 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is PBSYJLLEOJDWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN11/c1-2-4-20-29-23-21-22(30-24(26)36(23)31-20)34(16-27-21)14-11-32-9-12-33(13-10-32)19-15-17(5-6-18(19)25)35-8-3-7-28-35/h3,5-8,15-16H,9-14H2,1H3,(H2,26,30).
What are the key properties of 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 485.53 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluoro-5-pyrazol-1-ylphenyl)piperazin-1-yl]ethyl]-8-prop-1-ynyl-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 155579770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).