5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

C24H27N9O2 — CID 56943870

IUPAC5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C24H27N9O2/c1-16-5-7-17(8-6-16)31-12-9-30(10-13-31)11-14-32-21-19(29(2)24(32)34)22-26-20(18-4-3-15-35-18)28-33(22)23(25)27-21/h3-8,15H,9-14H2,1-2H3,(H2,25,27)
InChIKeyKQLMKDVBZAWJSH-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.75
Rot. Bonds5

About 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943870) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943870
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C24H27N9O2/c1-16-5-7-17(8-6-16)31-12-9-30(10-13-31)11-14-32-21-19(29(2)24(32)34)22-26-20(18-4-3-15-35-18)28-33(22)23(25)27-21/h3-8,15H,9-14H2,1-2H3,(H2,25,27)
InChIKeyKQLMKDVBZAWJSH-UHFFFAOYSA-N
XLogP1.75
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943870) is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is KQLMKDVBZAWJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-16-5-7-17(8-6-16)31-12-9-30(10-13-31)11-14-32-21-19(29(2)24(32)34)22-26-20(18-4-3-15-35-18)28-33(22)23(25)27-21/h3-8,15H,9-14H2,1-2H3,(H2,25,27).
What are the key properties of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 473.54 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).