2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol

C16H20N6O2 — CID 71717352

IUPAC2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol
SMILESCC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIInChI=1S/C16H20N6O2/c1-10(2)22-15(11(7-23)8-24)21-13-14(18-9-19-16(13)22)20-12-4-3-5-17-6-12/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyMKLNVNFIBKVSOF-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.61
Rot. Bonds6

About 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol

2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol (PubChem CID 71717352) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol
PubChem CID71717352
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol
SMILESCC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIInChI=1S/C16H20N6O2/c1-10(2)22-15(11(7-23)8-24)21-13-14(18-9-19-16(13)22)20-12-4-3-5-17-6-12/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyMKLNVNFIBKVSOF-UHFFFAOYSA-N
XLogP1.61
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol?
The IUPAC name of 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol (CID 71717352) is 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol.
What is the SMILES notation for 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol?
The canonical SMILES for 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol is CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21.
What is the InChIKey of 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol?
The InChIKey is MKLNVNFIBKVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10(2)22-15(11(7-23)8-24)21-13-14(18-9-19-16(13)22)20-12-4-3-5-17-6-12/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol?
2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol has a molecular weight of 328.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-propan-2-yl-6-(pyridin-3-ylamino)purin-8-yl]propane-1,3-diol is sourced from PubChem (CID 71717352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).