2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C21H24N8O3S — CID 23570349

IUPAC2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)N1CCN(c2ccccc2CNc2cc3nc(-c4ccco4)nn3c(N)n2)CC1
InChIInChI=1S/C21H24N8O3S/c1-33(30,31)28-10-8-27(9-11-28)16-6-3-2-5-15(16)14-23-18-13-19-25-20(17-7-4-12-32-17)26-29(19)21(22)24-18/h2-7,12-13,23H,8-11,14H2,1H3,(H2,22,24)
InChIKeyQLRJJZWZDGQVPV-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.66
Rot. Bonds6

About 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 23570349) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID23570349
Molecular FormulaC21H24N8O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)N1CCN(c2ccccc2CNc2cc3nc(-c4ccco4)nn3c(N)n2)CC1
InChIInChI=1S/C21H24N8O3S/c1-33(30,31)28-10-8-27(9-11-28)16-6-3-2-5-15(16)14-23-18-13-19-25-20(17-7-4-12-32-17)26-29(19)21(22)24-18/h2-7,12-13,23H,8-11,14H2,1H3,(H2,22,24)
InChIKeyQLRJJZWZDGQVPV-UHFFFAOYSA-N
XLogP1.66
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 23570349) is 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CS(=O)(=O)N1CCN(c2ccccc2CNc2cc3nc(-c4ccco4)nn3c(N)n2)CC1.
What is the InChIKey of 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is QLRJJZWZDGQVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3S/c1-33(30,31)28-10-8-27(9-11-28)16-6-3-2-5-15(16)14-23-18-13-19-25-20(17-7-4-12-32-17)26-29(19)21(22)24-18/h2-7,12-13,23H,8-11,14H2,1H3,(H2,22,24).
What are the key properties of 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 468.54 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 23570349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).