1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol

C21H28N6O4S — CID 123367512

IUPAC1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2CO)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H28N6O4S/c1-21(2,3)20-22-18(26-10-9-15(29)14(26)12-28)17-19(23-20)27(25-24-17)11-13-7-5-6-8-16(13)32(4,30)31/h5-8,14-15,28-29H,9-12H2,1-4H3
InChIKeyWJMRFJCAHNVZAE-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.90
Rot. Bonds5

About 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol

1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 123367512) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID123367512
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2CO)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H28N6O4S/c1-21(2,3)20-22-18(26-10-9-15(29)14(26)12-28)17-19(23-20)27(25-24-17)11-13-7-5-6-8-16(13)32(4,30)31/h5-8,14-15,28-29H,9-12H2,1-4H3
InChIKeyWJMRFJCAHNVZAE-UHFFFAOYSA-N
XLogP0.90
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol (CID 123367512) is 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol is CC(C)(C)c1nc(N2CCC(O)C2CO)c2nnn(Cc3ccccc3S(C)(=O)=O)c2n1.
What is the InChIKey of 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is WJMRFJCAHNVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-21(2,3)20-22-18(26-10-9-15(29)14(26)12-28)17-19(23-20)27(25-24-17)11-13-7-5-6-8-16(13)32(4,30)31/h5-8,14-15,28-29H,9-12H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol?
1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 460.56 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[(2-methylsulfonylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 123367512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).