tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate

C16H20IN7O2 — CID 170521979

IUPACtert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2nc(I)c3c(N)ncnc32)C[C@@H]1CC#N
InChIInChI=1S/C16H20IN7O2/c1-16(2,3)26-15(25)23-7-10(6-9(23)4-5-18)24-14-11(12(17)22-24)13(19)20-8-21-14/h8-10H,4,6-7H2,1-3H3,(H2,19,20,21)/t9-,10-/m0/s1
InChIKeyUHOXMOAMSFNEMD-UWVGGRQHSA-N
MW469.29 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate (PubChem CID 170521979) has the molecular formula C16H20IN7O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
PubChem CID170521979
Molecular FormulaC16H20IN7O2
Molecular Weight469.29 g/mol
Exact Mass469.07
IUPAC Nametert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2nc(I)c3c(N)ncnc32)C[C@@H]1CC#N
InChIInChI=1S/C16H20IN7O2/c1-16(2,3)26-15(25)23-7-10(6-9(23)4-5-18)24-14-11(12(17)22-24)13(19)20-8-21-14/h8-10H,4,6-7H2,1-3H3,(H2,19,20,21)/t9-,10-/m0/s1
InChIKeyUHOXMOAMSFNEMD-UWVGGRQHSA-N
XLogP2.48
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
tert-butyl (2R,4S)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382313
tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 174150857
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)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381998
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
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
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate (CID 170521979) is tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2nc(I)c3c(N)ncnc32)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate?
The InChIKey is UHOXMOAMSFNEMD-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H20IN7O2/c1-16(2,3)26-15(25)23-7-10(6-9(23)4-5-18)24-14-11(12(17)22-24)13(19)20-8-21-14/h8-10H,4,6-7H2,1-3H3,(H2,19,20,21)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate has a molecular weight of 469.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170521979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).