tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

C20H25N7O3 — CID 74767296

IUPACtert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCc1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)cn1
InChIInChI=1S/C20H25N7O3/c1-12-21-8-13(9-22-12)16-25-15-17(26(16)5)23-11-24-18(15)29-14-6-7-27(10-14)19(28)30-20(2,3)4/h8-9,11,14H,6-7,10H2,1-5H3
InChIKeyQAGUHFHZCUKXTL-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767296) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767296
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCc1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)cn1
InChIInChI=1S/C20H25N7O3/c1-12-21-8-13(9-22-12)16-25-15-17(26(16)5)23-11-24-18(15)29-14-6-7-27(10-14)19(28)30-20(2,3)4/h8-9,11,14H,6-7,10H2,1-5H3
InChIKeyQAGUHFHZCUKXTL-UHFFFAOYSA-N
XLogP2.52
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767296) is tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is Cc1ncc(-c2nc3c(OC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)cn1.
What is the InChIKey of tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is QAGUHFHZCUKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-12-21-8-13(9-22-12)16-25-15-17(26(16)5)23-11-24-18(15)29-14-6-7-27(10-14)19(28)30-20(2,3)4/h8-9,11,14H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).