3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C14H20IN5O2 — CID 58597231

IUPAC3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOC1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C14H20IN5O2/c1-21-6-7-22-10-4-2-9(3-5-10)20-14-11(12(15)19-20)13(16)17-8-18-14/h8-10H,2-7H2,1H3,(H2,16,17,18)
InChIKeyMRTOCJUDZAJOPK-UHFFFAOYSA-N
MW417.25 g/mol
LogP2.16
Rot. Bonds5

About 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58597231) has the molecular formula C14H20IN5O2 and a molecular weight of 417.25 g/mol. Its IUPAC name is 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58597231
Molecular FormulaC14H20IN5O2
Molecular Weight417.25 g/mol
Exact Mass417.07
IUPAC Name3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOC1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C14H20IN5O2/c1-21-6-7-22-10-4-2-9(3-5-10)20-14-11(12(15)19-20)13(16)17-8-18-14/h8-10H,2-7H2,1H3,(H2,16,17,18)
InChIKeyMRTOCJUDZAJOPK-UHFFFAOYSA-N
XLogP2.16
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 162382338
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
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
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 176774277
2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
CID 154996492
tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 158956628
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
CID 134259429
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356289

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 58597231) is 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCOC1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MRTOCJUDZAJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN5O2/c1-21-6-7-22-10-4-2-9(3-5-10)20-14-11(12(15)19-20)13(16)17-8-18-14/h8-10H,2-7H2,1H3,(H2,16,17,18).
What are the key properties of 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 417.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58597231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).