1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine

C11H14F2IN5 — CID 130384268

IUPAC1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1C(I)NN2C1CCC(F)(F)CC1
InChIInChI=1S/C11H14F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(8(14)18-19)9(15)16-5-17-10/h5-6,8,18H,1-4H2,(H2,15,16,17)
InChIKeyVYBKQMJAYJIJRX-UHFFFAOYSA-N
MW381.17 g/mol
LogP2.39
Rot. Bonds1

About 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine

1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130384268) has the molecular formula C11H14F2IN5 and a molecular weight of 381.17 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130384268
Molecular FormulaC11H14F2IN5
Molecular Weight381.17 g/mol
Exact Mass381.03
IUPAC Name1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1C(I)NN2C1CCC(F)(F)CC1
InChIInChI=1S/C11H14F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(8(14)18-19)9(15)16-5-17-10/h5-6,8,18H,1-4H2,(H2,15,16,17)
InChIKeyVYBKQMJAYJIJRX-UHFFFAOYSA-N
XLogP2.39
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine (CID 130384268) is 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1C(I)NN2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VYBKQMJAYJIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(8(14)18-19)9(15)16-5-17-10/h5-6,8,18H,1-4H2,(H2,15,16,17).
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 381.17 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130384268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).