1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate

C17H23N5O5 — CID 172906543

IUPAC1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2ncnc3c2cnn3C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O5/c1-17(2,3)27-16(24)22-8-10(6-12(22)15(23)25-5)26-14-11-7-20-21(4)13(11)18-9-19-14/h7,9-10,12H,6,8H2,1-5H3
InChIKeyISQSCVVPQZDEQW-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.29
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 172906543) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID172906543
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(Oc2ncnc3c2cnn3C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O5/c1-17(2,3)27-16(24)22-8-10(6-12(22)15(23)25-5)26-14-11-7-20-21(4)13(11)18-9-19-14/h7,9-10,12H,6,8H2,1-5H3
InChIKeyISQSCVVPQZDEQW-UHFFFAOYSA-N
XLogP1.29
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate (CID 172906543) is 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2ncnc3c2cnn3C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ISQSCVVPQZDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-17(2,3)27-16(24)22-8-10(6-12(22)15(23)25-5)26-14-11-7-20-21(4)13(11)18-9-19-14/h7,9-10,12H,6,8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 172906543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).