3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine

C22H23N7O2S — CID 3228228

IUPAC3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H23N7O2S/c1-16-23-21(20-22(24-16)29(27-26-20)15-17-7-3-2-4-8-17)25-18-9-11-19(12-10-18)32(30,31)28-13-5-6-14-28/h2-4,7-12H,5-6,13-15H2,1H3,(H,23,24,25)
InChIKeyWQNLKODYHUFRET-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.11
Rot. Bonds6

About 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3228228) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID3228228
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H23N7O2S/c1-16-23-21(20-22(24-16)29(27-26-20)15-17-7-3-2-4-8-17)25-18-9-11-19(12-10-18)32(30,31)28-13-5-6-14-28/h2-4,7-12H,5-6,13-15H2,1H3,(H,23,24,25)
InChIKeyWQNLKODYHUFRET-UHFFFAOYSA-N
XLogP3.11
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.11
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-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 3228228) is 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1nc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WQNLKODYHUFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-16-23-21(20-22(24-16)29(27-26-20)15-17-7-3-2-4-8-17)25-18-9-11-19(12-10-18)32(30,31)28-13-5-6-14-28/h2-4,7-12H,5-6,13-15H2,1H3,(H,23,24,25).
What are the key properties of 3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-5-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 449.54 g/mol, XLogP of 3.11, 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-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3228228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).