3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C12H17IN6 — CID 20817289

IUPAC3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNC1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H17IN6/c1-15-7-2-4-8(5-3-7)19-12-9(10(13)18-19)11(14)16-6-17-12/h6-8,15H,2-5H2,1H3,(H2,14,16,17)
InChIKeyQKZVBTFTRHXKIA-UHFFFAOYSA-N
MW372.21 g/mol
LogP1.72
Rot. Bonds2

About 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817289) has the molecular formula C12H17IN6 and a molecular weight of 372.21 g/mol. Its IUPAC name is 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID20817289
Molecular FormulaC12H17IN6
Molecular Weight372.21 g/mol
Exact Mass372.06
IUPAC Name3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNC1CCC(n2nc(I)c3c(N)ncnc32)CC1
InChIInChI=1S/C12H17IN6/c1-15-7-2-4-8(5-3-7)19-12-9(10(13)18-19)11(14)16-6-17-12/h6-8,15H,2-5H2,1H3,(H2,14,16,17)
InChIKeyQKZVBTFTRHXKIA-UHFFFAOYSA-N
XLogP1.72
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817289) is 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CNC1CCC(n2nc(I)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QKZVBTFTRHXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN6/c1-15-7-2-4-8(5-3-7)19-12-9(10(13)18-19)11(14)16-6-17-12/h6-8,15H,2-5H2,1H3,(H2,14,16,17).
What are the key properties of 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).