9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

C23H27FN8O2 — CID 67117156

IUPAC9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H27FN8O2/c1-23(2,3)26-6-4-8-32-18(28-19-20(25)29-22(24)30-21(19)32)10-13-9-16-17(34-12-33-16)11-14(13)15-5-7-27-31-15/h5,7,9,11,26H,4,6,8,10,12H2,1-3H3,(H,27,31)(H2,25,29,30)
InChIKeyMCINGXDOYPFFSW-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.04
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 67117156) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID67117156
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)NCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H27FN8O2/c1-23(2,3)26-6-4-8-32-18(28-19-20(25)29-22(24)30-21(19)32)10-13-9-16-17(34-12-33-16)11-14(13)15-5-7-27-31-15/h5,7,9,11,26H,4,6,8,10,12H2,1-3H3,(H,27,31)(H2,25,29,30)
InChIKeyMCINGXDOYPFFSW-UHFFFAOYSA-N
XLogP3.04
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 67117156) is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is CC(C)(C)NCCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is MCINGXDOYPFFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-23(2,3)26-6-4-8-32-18(28-19-20(25)29-22(24)30-21(19)32)10-13-9-16-17(34-12-33-16)11-14(13)15-5-7-27-31-15/h5,7,9,11,26H,4,6,8,10,12H2,1-3H3,(H,27,31)(H2,25,29,30).
What are the key properties of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 466.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 67117156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).