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

C8H8F2IN5 — CID 58597176

IUPAC1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C(CF)CF
InChIInChI=1S/C8H8F2IN5/c9-1-4(2-10)16-8-5(6(11)15-16)7(12)13-3-14-8/h3-4H,1-2H2,(H2,12,13,14)
InChIKeyNCCYWNRKXORIHW-UHFFFAOYSA-N
MW339.09 g/mol
LogP1.49
Rot. Bonds3

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

1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58597176) has the molecular formula C8H8F2IN5 and a molecular weight of 339.09 g/mol. Its IUPAC name is 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58597176
Molecular FormulaC8H8F2IN5
Molecular Weight339.09 g/mol
Exact Mass338.98
IUPAC Name1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2C(CF)CF
InChIInChI=1S/C8H8F2IN5/c9-1-4(2-10)16-8-5(6(11)15-16)7(12)13-3-14-8/h3-4H,1-2H2,(H2,12,13,14)
InChIKeyNCCYWNRKXORIHW-UHFFFAOYSA-N
XLogP1.49
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.09
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
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
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58515048
5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one
CID 118938050

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 58597176) is 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2C(CF)CF.
What is the InChIKey of 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NCCYWNRKXORIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2IN5/c9-1-4(2-10)16-8-5(6(11)15-16)7(12)13-3-14-8/h3-4H,1-2H2,(H2,12,13,14).
What are the key properties of 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 339.09 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).