[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C21H26N6O3 — CID 10597689

IUPAC[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C21H26N6O3/c1-13(2)27-11-23-18-19(22-9-14-5-6-16-17(8-14)30-12-29-16)24-21(25-20(18)27)26-7-3-4-15(26)10-28/h5-6,8,11,13,15,28H,3-4,7,9-10,12H2,1-2H3,(H,22,24,25)/t15-/m1/s1
InChIKeyVRDKLNRDIJUZRH-OAHLLOKOSA-N
MW410.48 g/mol
LogP2.71
Rot. Bonds6

About [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 10597689) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID10597689
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C21H26N6O3/c1-13(2)27-11-23-18-19(22-9-14-5-6-16-17(8-14)30-12-29-16)24-21(25-20(18)27)26-7-3-4-15(26)10-28/h5-6,8,11,13,15,28H,3-4,7,9-10,12H2,1-2H3,(H,22,24,25)/t15-/m1/s1
InChIKeyVRDKLNRDIJUZRH-OAHLLOKOSA-N
XLogP2.71
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 10597689) is [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is CC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@@H]3CO)nc21.
What is the InChIKey of [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is VRDKLNRDIJUZRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13(2)27-11-23-18-19(22-9-14-5-6-16-17(8-14)30-12-29-16)24-21(25-20(18)27)26-7-3-4-15(26)10-28/h5-6,8,11,13,15,28H,3-4,7,9-10,12H2,1-2H3,(H,22,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 410.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10597689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).