tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate

C16H23IN6O2 — CID 141497445

IUPACtert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
SMILESCC1CCC(n2nc(I)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23IN6O2/c1-9-5-6-10(7-22(9)15(24)25-16(2,3)4)23-14-11(12(17)21-23)13(18)19-8-20-14/h8-10H,5-7H2,1-4H3,(H2,18,19,20)
InChIKeyLNCJHUIAQFSPMP-UHFFFAOYSA-N
MW458.30 g/mol
LogP2.97
Rot. Bonds1

About tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate

tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 141497445) has the molecular formula C16H23IN6O2 and a molecular weight of 458.30 g/mol. Its IUPAC name is tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
PubChem CID141497445
Molecular FormulaC16H23IN6O2
Molecular Weight458.30 g/mol
Exact Mass458.09
IUPAC Nametert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
SMILESCC1CCC(n2nc(I)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23IN6O2/c1-9-5-6-10(7-22(9)15(24)25-16(2,3)4)23-14-11(12(17)21-23)13(18)19-8-20-14/h8-10H,5-7H2,1-4H3,(H2,18,19,20)
InChIKeyLNCJHUIAQFSPMP-UHFFFAOYSA-N
XLogP2.97
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.97
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 (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 158956628
tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 170521979
tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857471
tert-butyl (2S,4R)-4-[3-iodo-4-[(triphenyl-λ5-phosphanylidene)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpyrrolidine-1-carboxylate
CID 130277067
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
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
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
[1-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
CID 70167543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate (CID 141497445) is tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate is CC1CCC(n2nc(I)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is LNCJHUIAQFSPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN6O2/c1-9-5-6-10(7-22(9)15(24)25-16(2,3)4)23-14-11(12(17)21-23)13(18)19-8-20-14/h8-10H,5-7H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate?
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 141497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).