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

C22H25FN8O2S — CID 121306670

IUPAC2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H25FN8O2S/c1-12(2)11-25-5-6-31-20-18(19(24)28-21(23)29-20)27-22(31)34-17-10-16-15(32-7-8-33-16)9-13(17)14-3-4-26-30-14/h3-4,9-10,12,25H,5-8,11H2,1-2H3,(H,26,30)(H2,24,28,29)
InChIKeyXWVJPUKGCAWNOW-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.11
Rot. Bonds8

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

2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (PubChem CID 121306670) has the molecular formula C22H25FN8O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
PubChem CID121306670
Molecular FormulaC22H25FN8O2S
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine
SMILESCC(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C22H25FN8O2S/c1-12(2)11-25-5-6-31-20-18(19(24)28-21(23)29-20)27-22(31)34-17-10-16-15(32-7-8-33-16)9-13(17)14-3-4-26-30-14/h3-4,9-10,12,25H,5-8,11H2,1-2H3,(H,26,30)(H2,24,28,29)
InChIKeyXWVJPUKGCAWNOW-UHFFFAOYSA-N
XLogP3.11
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine (CID 121306670) is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is CC(C)CNCCn1c(Sc2cc3c(cc2-c2ccn[nH]2)OCCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
The InChIKey is XWVJPUKGCAWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2S/c1-12(2)11-25-5-6-31-20-18(19(24)28-21(23)29-20)27-22(31)34-17-10-16-15(32-7-8-33-16)9-13(17)14-3-4-26-30-14/h3-4,9-10,12,25H,5-8,11H2,1-2H3,(H,26,30)(H2,24,28,29).
What are the key properties of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine?
2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine has a molecular weight of 484.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[7-(1H-pyrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 121306670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).