1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C13H19IN6 — CID 22346714

IUPAC1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C13H19IN6/c1-19(2)8-3-5-9(6-4-8)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyZMUXSQZJQYALCC-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.06
Rot. Bonds2

About 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22346714) has the molecular formula C13H19IN6 and a molecular weight of 386.24 g/mol. Its IUPAC name is 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22346714
Molecular FormulaC13H19IN6
Molecular Weight386.24 g/mol
Exact Mass386.07
IUPAC Name1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)C1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C13H19IN6/c1-19(2)8-3-5-9(6-4-8)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-9H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyZMUXSQZJQYALCC-UHFFFAOYSA-N
XLogP2.06
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 22346714) is 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is CN(C)C1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZMUXSQZJQYALCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN6/c1-19(2)8-3-5-9(6-4-8)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-9H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 386.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)cyclohexyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22346714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).