3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine

C24H27N7O2S — CID 3228229

IUPAC3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H27N7O2S/c1-17-8-6-7-15-31(17)34(32,33)21-13-11-20(12-14-21)27-23-22-24(26-18(2)25-23)30(29-28-22)16-19-9-4-3-5-10-19/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,25,26,27)
InChIKeyJDECPQAKEMBILM-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.88
Rot. Bonds6

About 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228229) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228229
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H27N7O2S/c1-17-8-6-7-15-31(17)34(32,33)21-13-11-20(12-14-21)27-23-22-24(26-18(2)25-23)30(29-28-22)16-19-9-4-3-5-10-19/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,25,26,27)
InChIKeyJDECPQAKEMBILM-UHFFFAOYSA-N
XLogP3.88
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine (CID 3228229) is 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine is Cc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JDECPQAKEMBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-17-8-6-7-15-31(17)34(32,33)21-13-11-20(12-14-21)27-23-22-24(26-18(2)25-23)30(29-28-22)16-19-9-4-3-5-10-19/h3-5,9-14,17H,6-8,15-16H2,1-2H3,(H,25,26,27).
What are the key properties of 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 477.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).