1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C11H16IN5O2 — CID 122705250

IUPAC1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOC(Cn1nc(I)c2c(N)ncnc21)OCC
InChIInChI=1S/C11H16IN5O2/c1-3-18-7(19-4-2)5-17-11-8(9(12)16-17)10(13)14-6-15-11/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyQWDOJRJWYFVHDT-UHFFFAOYSA-N
MW377.19 g/mol
LogP1.41
Rot. Bonds6

About 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122705250) has the molecular formula C11H16IN5O2 and a molecular weight of 377.19 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122705250
Molecular FormulaC11H16IN5O2
Molecular Weight377.19 g/mol
Exact Mass377.03
IUPAC Name1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOC(Cn1nc(I)c2c(N)ncnc21)OCC
InChIInChI=1S/C11H16IN5O2/c1-3-18-7(19-4-2)5-17-11-8(9(12)16-17)10(13)14-6-15-11/h6-7H,3-5H2,1-2H3,(H2,13,14,15)
InChIKeyQWDOJRJWYFVHDT-UHFFFAOYSA-N
XLogP1.41
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
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
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
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
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263
3-iodo-1-[4-(2-methoxyethoxy)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597231
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
CID 121423008

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 122705250) is 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is CCOC(Cn1nc(I)c2c(N)ncnc21)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QWDOJRJWYFVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5O2/c1-3-18-7(19-4-2)5-17-11-8(9(12)16-17)10(13)14-6-15-11/h6-7H,3-5H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 377.19 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).