1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C17H28IN5OSi — CID 176774277

IUPAC1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C17H28IN5OSi/c1-17(2,3)25(4,5)24-12-8-6-7-11(9-12)23-16-13(14(18)22-23)15(19)20-10-21-16/h10-12H,6-9H2,1-5H3,(H2,19,20,21)/t11-,12-/m1/s1
InChIKeyAHRJAQFIOLVLTE-VXGBXAGGSA-N
MW473.44 g/mol
LogP4.52
Rot. Bonds3

About 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 176774277) has the molecular formula C17H28IN5OSi and a molecular weight of 473.44 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID176774277
Molecular FormulaC17H28IN5OSi
Molecular Weight473.44 g/mol
Exact Mass473.11
IUPAC Name1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C17H28IN5OSi/c1-17(2,3)25(4,5)24-12-8-6-7-11(9-12)23-16-13(14(18)22-23)15(19)20-10-21-16/h10-12H,6-9H2,1-5H3,(H2,19,20,21)/t11-,12-/m1/s1
InChIKeyAHRJAQFIOLVLTE-VXGBXAGGSA-N
XLogP4.52
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
CID 154996492
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 176774266
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
[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
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356289
3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 162382338
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-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]but-2-yn-1-one
CID 175016703

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 176774277) is 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AHRJAQFIOLVLTE-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H28IN5OSi/c1-17(2,3)25(4,5)24-12-8-6-7-11(9-12)23-16-13(14(18)22-23)15(19)20-10-21-16/h10-12H,6-9H2,1-5H3,(H2,19,20,21)/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 473.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176774277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).