1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C12H14IN5O2 — CID 135356289

IUPAC1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C1CCC2(C1)OCCO2
InChIInChI=1S/C12H14IN5O2/c13-9-8-10(14)15-6-16-11(8)18(17-9)7-1-2-12(5-7)19-3-4-20-12/h6-7H,1-5H2,(H2,14,15,16)
InChIKeyWKKBYFGUJJAVOW-UHFFFAOYSA-N
MW387.18 g/mol
LogP1.48
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 135356289) has the molecular formula C12H14IN5O2 and a molecular weight of 387.18 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID135356289
Molecular FormulaC12H14IN5O2
Molecular Weight387.18 g/mol
Exact Mass387.02
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C1CCC2(C1)OCCO2
InChIInChI=1S/C12H14IN5O2/c13-9-8-10(14)15-6-16-11(8)18(17-9)7-1-2-12(5-7)19-3-4-20-12/h6-7H,1-5H2,(H2,14,15,16)
InChIKeyWKKBYFGUJJAVOW-UHFFFAOYSA-N
XLogP1.48
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164854514
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
3-iodo-1-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118579175
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
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
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 57110025
3-iodo-1-[(5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 162382338
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
CID 134259429
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-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 135356289) is 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2C1CCC2(C1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WKKBYFGUJJAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5O2/c13-9-8-10(14)15-6-16-11(8)18(17-9)7-1-2-12(5-7)19-3-4-20-12/h6-7H,1-5H2,(H2,14,15,16).
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 387.18 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135356289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).