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

C15H21IN6O2 — CID 22346822

IUPACtert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyICEBSKHLGFFAMI-UHFFFAOYSA-N
MW444.28 g/mol
LogP2.59
Rot. Bonds1

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

tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (PubChem CID 22346822) has the molecular formula C15H21IN6O2 and a molecular weight of 444.28 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
PubChem CID22346822
Molecular FormulaC15H21IN6O2
Molecular Weight444.28 g/mol
Exact Mass444.08
IUPAC Nametert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyICEBSKHLGFFAMI-UHFFFAOYSA-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 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (CID 22346822) is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The InChIKey is ICEBSKHLGFFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN6O2/c1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(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 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 22346822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).