1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C11H12IN5 — CID 135356347

IUPAC1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C1C=CCCC1
InChIInChI=1S/C11H12IN5/c12-9-8-10(13)14-6-15-11(8)17(16-9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,13,14,15)
InChIKeyAOVZMQKMXVQBRC-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.29
Rot. Bonds1

About 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 135356347) has the molecular formula C11H12IN5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID135356347
Molecular FormulaC11H12IN5
Molecular Weight341.16 g/mol
Exact Mass341.01
IUPAC Name1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C1C=CCCC1
InChIInChI=1S/C11H12IN5/c12-9-8-10(13)14-6-15-11(8)17(16-9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,13,14,15)
InChIKeyAOVZMQKMXVQBRC-UHFFFAOYSA-N
XLogP2.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 176774277
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356289
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
CID 154996492
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 162718026
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
9-cyclopent-2-en-1-ylpurin-6-amine
CID 15673657

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 135356347) is 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2C1C=CCCC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AOVZMQKMXVQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5/c12-9-8-10(13)14-6-15-11(8)17(16-9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,13,14,15).
What are the key properties of 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 341.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135356347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).