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

C16H23IN6O2 — CID 118519835

IUPACtert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C16H23IN6O2/c1-16(2,3)25-15(24)22-6-4-5-10(7-22)8-23-14-11(12(17)21-23)13(18)19-9-20-14/h9-10H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyZIWFQQVUKYHICT-UHFFFAOYSA-N
MW458.30 g/mol
LogP2.66
Rot. Bonds2

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

tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 118519835) has the molecular formula C16H23IN6O2 and a molecular weight of 458.30 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID118519835
Molecular FormulaC16H23IN6O2
Molecular Weight458.30 g/mol
Exact Mass458.09
IUPAC Nametert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C16H23IN6O2/c1-16(2,3)25-15(24)22-6-4-5-10(7-22)8-23-14-11(12(17)21-23)13(18)19-9-20-14/h9-10H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyZIWFQQVUKYHICT-UHFFFAOYSA-N
XLogP2.66
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159859853
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl (3R)-3-(4-amino-3-iodo-7-methoxypyrazolo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 134531338
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 158956628
tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 71014270
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
CID 134259429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate (CID 118519835) is tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is ZIWFQQVUKYHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN6O2/c1-16(2,3)25-15(24)22-6-4-5-10(7-22)8-23-14-11(12(17)21-23)13(18)19-9-20-14/h9-10H,4-8H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118519835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).