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

C24H27N9O3S — CID 146467313

IUPAC5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(S(C)=O)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H27N9O3S/c1-29-19-21(27-23(25)33-22(19)26-20(28-33)18-4-3-15-36-18)32(24(29)34)14-11-30-9-12-31(13-10-30)16-5-7-17(8-6-16)37(2)35/h3-8,15H,9-14H2,1-2H3,(H2,25,27)
InChIKeyJDJHAKIGEQTCHU-UHFFFAOYSA-N
MW521.61 g/mol
LogP1.18
Rot. Bonds6

About 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)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-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 146467313) has the molecular formula C24H27N9O3S and a molecular weight of 521.61 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)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-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID146467313
Molecular FormulaC24H27N9O3S
Molecular Weight521.61 g/mol
Exact Mass521.20
IUPAC Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(S(C)=O)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H27N9O3S/c1-29-19-21(27-23(25)33-22(19)26-20(28-33)18-4-3-15-36-18)32(24(29)34)14-11-30-9-12-31(13-10-30)16-5-7-17(8-6-16)37(2)35/h3-8,15H,9-14H2,1-2H3,(H2,25,27)
InChIKeyJDJHAKIGEQTCHU-UHFFFAOYSA-N
XLogP1.18
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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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-methylsulfinylphenyl)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-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (CID 146467313) is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(S(C)=O)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is JDJHAKIGEQTCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3S/c1-29-19-21(27-23(25)33-22(19)26-20(28-33)18-4-3-15-36-18)32(24(29)34)14-11-30-9-12-31(13-10-30)16-5-7-17(8-6-16)37(2)35/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-methylsulfinylphenyl)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-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 521.61 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146467313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).