2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C24H28FN7O3 — CID 67115817

IUPAC2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCCO3)o1
InChIInChI=1S/C24H28FN7O3/c1-13(2)27-5-4-6-32-19(29-20-21(26)30-24(25)31-22(20)32)10-15-9-17-18(34-8-7-33-17)11-16(15)23-28-12-14(3)35-23/h9,11-13,27H,4-8,10H2,1-3H3,(H2,26,30,31)
InChIKeyWIBRTKIPORDXSV-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.26
Rot. Bonds8

About 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 67115817) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID67115817
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCCO3)o1
InChIInChI=1S/C24H28FN7O3/c1-13(2)27-5-4-6-32-19(29-20-21(26)30-24(25)31-22(20)32)10-15-9-17-18(34-8-7-33-17)11-16(15)23-28-12-14(3)35-23/h9,11-13,27H,4-8,10H2,1-3H3,(H2,26,30,31)
InChIKeyWIBRTKIPORDXSV-UHFFFAOYSA-N
XLogP3.26
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 67115817) is 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)C)OCCO3)o1.
What is the InChIKey of 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is WIBRTKIPORDXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-13(2)27-5-4-6-32-19(29-20-21(26)30-24(25)31-22(20)32)10-15-9-17-18(34-8-7-33-17)11-16(15)23-28-12-14(3)35-23/h9,11-13,27H,4-8,10H2,1-3H3,(H2,26,30,31).
What are the key properties of 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 481.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 67115817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).