3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine

C8H6IN5 — CID 155672394

IUPAC3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCn1nc(I)c2c(N)ncnc21
InChIInChI=1S/C8H6IN5/c1-2-3-14-8-5(6(9)13-14)7(10)11-4-12-8/h1,4H,3H2,(H2,10,11,12)
InChIKeyMJPRGPGXPVXVHW-UHFFFAOYSA-N
MW299.08 g/mol
LogP0.65
Rot. Bonds1

About 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155672394) has the molecular formula C8H6IN5 and a molecular weight of 299.08 g/mol. Its IUPAC name is 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155672394
Molecular FormulaC8H6IN5
Molecular Weight299.08 g/mol
Exact Mass298.97
IUPAC Name3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC#CCn1nc(I)c2c(N)ncnc21
InChIInChI=1S/C8H6IN5/c1-2-3-14-8-5(6(9)13-14)7(10)11-4-12-8/h1,4H,3H2,(H2,10,11,12)
InChIKeyMJPRGPGXPVXVHW-UHFFFAOYSA-N
XLogP0.65
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134518834
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 162718026
1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 122705250
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
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 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine (CID 155672394) is 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine is C#CCn1nc(I)c2c(N)ncnc21.
What is the InChIKey of 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MJPRGPGXPVXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN5/c1-2-3-14-8-5(6(9)13-14)7(10)11-4-12-8/h1,4H,3H2,(H2,10,11,12).
What are the key properties of 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 299.08 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155672394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).