2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol

C15H21N7O2 — CID 146108246

IUPAC2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol
SMILESCc1c(CN(C)c2ncnc3c2ncn3C(CO)CO)cnn1C
InChIInChI=1S/C15H21N7O2/c1-10-11(4-19-21(10)3)5-20(2)14-13-15(17-8-16-14)22(9-18-13)12(6-23)7-24/h4,8-9,12,23-24H,5-7H2,1-3H3
InChIKeyFXFLCRPQACSFDW-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.03
Rot. Bonds6

About 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol

2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol (PubChem CID 146108246) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol
PubChem CID146108246
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol
SMILESCc1c(CN(C)c2ncnc3c2ncn3C(CO)CO)cnn1C
InChIInChI=1S/C15H21N7O2/c1-10-11(4-19-21(10)3)5-20(2)14-13-15(17-8-16-14)22(9-18-13)12(6-23)7-24/h4,8-9,12,23-24H,5-7H2,1-3H3
InChIKeyFXFLCRPQACSFDW-UHFFFAOYSA-N
XLogP0.03
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol?
The IUPAC name of 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol (CID 146108246) is 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol.
What is the SMILES notation for 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol?
The canonical SMILES for 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol is Cc1c(CN(C)c2ncnc3c2ncn3C(CO)CO)cnn1C.
What is the InChIKey of 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol?
The InChIKey is FXFLCRPQACSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-10-11(4-19-21(10)3)5-20(2)14-13-15(17-8-16-14)22(9-18-13)12(6-23)7-24/h4,8-9,12,23-24H,5-7H2,1-3H3.
What are the key properties of 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol?
2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol has a molecular weight of 331.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]purin-9-yl]propane-1,3-diol is sourced from PubChem (CID 146108246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).