tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

C15H21IN6O2 — CID 58441419

IUPACtert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)/t9-/m1/s1
InChIKeyYQXAEBHPCJZKKX-SECBINFHSA-N
MW444.28 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (PubChem CID 58441419) has the molecular formula C15H21IN6O2 and a molecular weight of 444.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
PubChem CID58441419
Molecular FormulaC15H21IN6O2
Molecular Weight444.28 g/mol
Exact Mass444.08
IUPAC Nametert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)/t9-/m1/s1
InChIKeyYQXAEBHPCJZKKX-SECBINFHSA-N
XLogP2.59
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (CID 58441419) is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The InChIKey is YQXAEBHPCJZKKX-SECBINFHSA-N. The full InChI is InChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate has a molecular weight of 444.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58441419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).