tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

C19H25N7O3 — CID 74767460

IUPACtert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCc1[nH]ncc1-c1nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc2n1C
InChIInChI=1S/C19H25N7O3/c1-11-13(8-22-24-11)15-23-14-16(25(15)5)20-10-21-17(14)28-12-6-7-26(9-12)18(27)29-19(2,3)4/h8,10,12H,6-7,9H2,1-5H3,(H,22,24)
InChIKeyBLJAWXJHOBPBTF-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767460) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767460
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCc1[nH]ncc1-c1nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc2n1C
InChIInChI=1S/C19H25N7O3/c1-11-13(8-22-24-11)15-23-14-16(25(15)5)20-10-21-17(14)28-12-6-7-26(9-12)18(27)29-19(2,3)4/h8,10,12H,6-7,9H2,1-5H3,(H,22,24)
InChIKeyBLJAWXJHOBPBTF-UHFFFAOYSA-N
XLogP2.45
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767460) is tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is Cc1[nH]ncc1-c1nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc2n1C.
What is the InChIKey of tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is BLJAWXJHOBPBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-11-13(8-22-24-11)15-23-14-16(25(15)5)20-10-21-17(14)28-12-6-7-26(9-12)18(27)29-19(2,3)4/h8,10,12H,6-7,9H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-methyl-8-(5-methyl-1H-pyrazol-4-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).