ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

C21H31N5O4 — CID 67494465

IUPACditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26/h9-11,13,15H,7-8,12,22H2,1-6H3
InChIKeyUTTONUKKZJUJNQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.14
Rot. Bonds2

About ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate

ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (PubChem CID 67494465) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
PubChem CID67494465
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nameditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26/h9-11,13,15H,7-8,12,22H2,1-6H3
InChIKeyUTTONUKKZJUJNQ-UHFFFAOYSA-N
XLogP3.14
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate (CID 67494465) is ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
The InChIKey is UTTONUKKZJUJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-20(2,3)29-18(27)15-8-7-13(12-25(15)19(28)30-21(4,5)6)14-11-16(22)26-17(24-14)9-10-23-26/h9-11,13,15H,7-8,12,22H2,1-6H3.
What are the key properties of ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate?
ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67494465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).