N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine

C23H26FN7O2S — CID 121306406

IUPACN-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine
SMILESCc1nc(F)nc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCCO3)n2CCNCC(C)C
InChIInChI=1S/C23H26FN7O2S/c1-13(2)12-25-6-7-31-21-20(14(3)27-22(24)29-21)28-23(31)34-19-11-18-17(32-8-9-33-18)10-15(19)16-4-5-26-30-16/h4-5,10-11,13,25H,6-9,12H2,1-3H3,(H,26,30)
InChIKeyHBEHBKUQQUMHAJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.83
Rot. Bonds8

About N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine

N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 121306406) has the molecular formula C23H26FN7O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine
PubChem CID121306406
Molecular FormulaC23H26FN7O2S
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC NameN-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine
SMILESCc1nc(F)nc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCCO3)n2CCNCC(C)C
InChIInChI=1S/C23H26FN7O2S/c1-13(2)12-25-6-7-31-21-20(14(3)27-22(24)29-21)28-23(31)34-19-11-18-17(32-8-9-33-18)10-15(19)16-4-5-26-30-16/h4-5,10-11,13,25H,6-9,12H2,1-3H3,(H,26,30)
InChIKeyHBEHBKUQQUMHAJ-UHFFFAOYSA-N
XLogP3.83
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine (CID 121306406) is N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine is Cc1nc(F)nc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCCO3)n2CCNCC(C)C.
What is the InChIKey of N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is HBEHBKUQQUMHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2S/c1-13(2)12-25-6-7-31-21-20(14(3)27-22(24)29-21)28-23(31)34-19-11-18-17(32-8-9-33-18)10-15(19)16-4-5-26-30-16/h4-5,10-11,13,25H,6-9,12H2,1-3H3,(H,26,30).
What are the key properties of N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine?
N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 483.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-6-methyl-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 121306406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).