8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C22H25N7O3S — CID 67116435

IUPAC8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H25N7O3S/c1-13(2)24-4-3-6-29-20-18(19(23)26-12-27-20)28-22(29)33-17-11-16-15(30-8-9-31-16)10-14(17)21-25-5-7-32-21/h5,7,10-13,24H,3-4,6,8-9H2,1-2H3,(H2,23,26,27)
InChIKeyMUGGGVXWICQHOU-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.37
Rot. Bonds8

About 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67116435) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67116435
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H25N7O3S/c1-13(2)24-4-3-6-29-20-18(19(23)26-12-27-20)28-22(29)33-17-11-16-15(30-8-9-31-16)10-14(17)21-25-5-7-32-21/h5,7,10-13,24H,3-4,6,8-9H2,1-2H3,(H2,23,26,27)
InChIKeyMUGGGVXWICQHOU-UHFFFAOYSA-N
XLogP3.37
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67116435) is 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Sc2cc3c(cc2-c2ncco2)OCCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is MUGGGVXWICQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-13(2)24-4-3-6-29-20-18(19(23)26-12-27-20)28-22(29)33-17-11-16-15(30-8-9-31-16)10-14(17)21-25-5-7-32-21/h5,7,10-13,24H,3-4,6,8-9H2,1-2H3,(H2,23,26,27).
What are the key properties of 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 467.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[7-(1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67116435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).