benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

C26H29N7O3 — CID 90158058

IUPACbenzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Oc1ncnc2c1nc(-c1cnc(C)nc1)n2CC
InChIInChI=1S/C26H29N7O3/c1-4-19-13-32(26(34)35-15-18-9-7-6-8-10-18)14-21(19)36-25-22-24(29-16-30-25)33(5-2)23(31-22)20-11-27-17(3)28-12-20/h6-12,16,19,21H,4-5,13-15H2,1-3H3
InChIKeyYVXUSKKHLXZBHL-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.04
Rot. Bonds7

About benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90158058) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90158058
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namebenzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCC1CN(C(=O)OCc2ccccc2)CC1Oc1ncnc2c1nc(-c1cnc(C)nc1)n2CC
InChIInChI=1S/C26H29N7O3/c1-4-19-13-32(26(34)35-15-18-9-7-6-8-10-18)14-21(19)36-25-22-24(29-16-30-25)33(5-2)23(31-22)20-11-27-17(3)28-12-20/h6-12,16,19,21H,4-5,13-15H2,1-3H3
InChIKeyYVXUSKKHLXZBHL-UHFFFAOYSA-N
XLogP4.04
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 90158058) is benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1Oc1ncnc2c1nc(-c1cnc(C)nc1)n2CC.
What is the InChIKey of benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is YVXUSKKHLXZBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-4-19-13-32(26(34)35-15-18-9-7-6-8-10-18)14-21(19)36-25-22-24(29-16-30-25)33(5-2)23(31-22)20-11-27-17(3)28-12-20/h6-12,16,19,21H,4-5,13-15H2,1-3H3.
What are the key properties of benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-4-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90158058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).