1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine

C11H12F2IN5 — CID 172706902

IUPAC1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine
SMILESNc1nn(C2CCC(F)(F)CC2)c2ncnc(I)c12
InChIInChI=1S/C11H12F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(9(15)18-19)8(14)16-5-17-10/h5-6H,1-4H2,(H2,15,18)
InChIKeyDSBLTNAOLXUQEW-UHFFFAOYSA-N
MW379.15 g/mol
LogP2.76
Rot. Bonds1

About 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine

1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine (PubChem CID 172706902) has the molecular formula C11H12F2IN5 and a molecular weight of 379.15 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine
PubChem CID172706902
Molecular FormulaC11H12F2IN5
Molecular Weight379.15 g/mol
Exact Mass379.01
IUPAC Name1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine
SMILESNc1nn(C2CCC(F)(F)CC2)c2ncnc(I)c12
InChIInChI=1S/C11H12F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(9(15)18-19)8(14)16-5-17-10/h5-6H,1-4H2,(H2,15,18)
InChIKeyDSBLTNAOLXUQEW-UHFFFAOYSA-N
XLogP2.76
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 52.76
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

1-Cyclohexyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227510
3-Iodo-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346693
4-(4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexan-1-one
CID 22346729
3-iodo-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
1-(1,3-Difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
4-(3-fluoroazetidin-1-yl)-3-iodo-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 71114419
1-(4,4-Difluorocyclohexyl)-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
CID 130384268
1-(4,4-Difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine
CID 130384269
1-[[(3S)-3-fluoropiperidin-4-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 130434469
1-[(3-Fluoropiperidin-4-yl)methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 130434529
1-[[(3R)-3-fluoropiperidin-4-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 130434598
1-(4,4-Difluorocyclohexyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 132247276

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine (CID 172706902) is 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine is Nc1nn(C2CCC(F)(F)CC2)c2ncnc(I)c12.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine?
The InChIKey is DSBLTNAOLXUQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2IN5/c12-11(13)3-1-6(2-4-11)19-10-7(9(15)18-19)8(14)16-5-17-10/h5-6H,1-4H2,(H2,15,18).
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine?
1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine has a molecular weight of 379.15 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-iodopyrazolo[5,4-d]pyrimidin-3-amine is sourced from PubChem (CID 172706902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).