2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol

C18H25N7O2 — CID 146137132

IUPAC2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21
InChIInChI=1S/C18H25N7O2/c1-18(9-26,10-27)8-25-12-21-15-16(19-11-20-17(15)25)24-6-2-3-13(7-24)14-4-5-22-23-14/h4-5,11-13,26-27H,2-3,6-10H2,1H3,(H,22,23)
InChIKeySVGVHOQEOMNPIA-UHFFFAOYSA-N
MW371.45 g/mol
LogP0.92
Rot. Bonds6

About 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol

2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol (PubChem CID 146137132) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol
PubChem CID146137132
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21
InChIInChI=1S/C18H25N7O2/c1-18(9-26,10-27)8-25-12-21-15-16(19-11-20-17(15)25)24-6-2-3-13(7-24)14-4-5-22-23-14/h4-5,11-13,26-27H,2-3,6-10H2,1H3,(H,22,23)
InChIKeySVGVHOQEOMNPIA-UHFFFAOYSA-N
XLogP0.92
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol (CID 146137132) is 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol is CC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21.
What is the InChIKey of 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol?
The InChIKey is SVGVHOQEOMNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-18(9-26,10-27)8-25-12-21-15-16(19-11-20-17(15)25)24-6-2-3-13(7-24)14-4-5-22-23-14/h4-5,11-13,26-27H,2-3,6-10H2,1H3,(H,22,23).
What are the key properties of 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol?
2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol has a molecular weight of 371.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]purin-9-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 146137132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).