3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C11H16ClIN6O — CID 162382338

IUPAC3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOC[C@H]1CC(n2nc(I)c3c(N)ncnc32)CN1.Cl
InChIInChI=1S/C11H15IN6O.ClH/c1-19-4-6-2-7(3-14-6)18-11-8(9(12)17-18)10(13)15-5-16-11;/h5-7,14H,2-4H2,1H3,(H2,13,15,16);1H/t6-,7?;/m1./s1
InChIKeyGGPXIMSMEXTTOG-JVEOKNEYSA-N
MW410.65 g/mol
LogP0.98
Rot. Bonds3

About 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 162382338) has the molecular formula C11H16ClIN6O and a molecular weight of 410.65 g/mol. Its IUPAC name is 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID162382338
Molecular FormulaC11H16ClIN6O
Molecular Weight410.65 g/mol
Exact Mass410.01
IUPAC Name3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOC[C@H]1CC(n2nc(I)c3c(N)ncnc32)CN1.Cl
InChIInChI=1S/C11H15IN6O.ClH/c1-19-4-6-2-7(3-14-6)18-11-8(9(12)17-18)10(13)15-5-16-11;/h5-7,14H,2-4H2,1H3,(H2,13,15,16);1H/t6-,7?;/m1./s1
InChIKeyGGPXIMSMEXTTOG-JVEOKNEYSA-N
XLogP0.98
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 162382305
1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 175893683
1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-3-[2-(3-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 162382306
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
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
3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 162382101
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
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
3-[2-(1H-indazol-5-yl)ethynyl]-1-[(5R)-5-(2-methoxyethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 170389432
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 176774277

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 162382338) is 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is COC[C@H]1CC(n2nc(I)c3c(N)ncnc32)CN1.Cl.
What is the InChIKey of 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is GGPXIMSMEXTTOG-JVEOKNEYSA-N. The full InChI is InChI=1S/C11H15IN6O.ClH/c1-19-4-6-2-7(3-14-6)18-11-8(9(12)17-18)10(13)15-5-16-11;/h5-7,14H,2-4H2,1H3,(H2,13,15,16);1H/t6-,7?;/m1./s1.
What are the key properties of 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 410.65 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 162382338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).