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

C21H22FN7O3 — CID 67115579

IUPAC9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCCO3)o1
InChIInChI=1S/C21H22FN7O3/c1-11-10-25-20(32-11)13-9-15-14(30-5-6-31-15)7-12(13)8-16-26-17-18(24)27-21(22)28-19(17)29(16)4-2-3-23/h7,9-10H,2-6,8,23H2,1H3,(H2,24,27,28)
InChIKeyZWTUZOCDDIACIA-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.22
Rot. Bonds6

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

9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine (PubChem CID 67115579) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine
PubChem CID67115579
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCCO3)o1
InChIInChI=1S/C21H22FN7O3/c1-11-10-25-20(32-11)13-9-15-14(30-5-6-31-15)7-12(13)8-16-26-17-18(24)27-21(22)28-19(17)29(16)4-2-3-23/h7,9-10H,2-6,8,23H2,1H3,(H2,24,27,28)
InChIKeyZWTUZOCDDIACIA-UHFFFAOYSA-N
XLogP2.22
TPSA140.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine (CID 67115579) is 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine is Cc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCCO3)o1.
What is the InChIKey of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine?
The InChIKey is ZWTUZOCDDIACIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-11-10-25-20(32-11)13-9-15-14(30-5-6-31-15)7-12(13)8-16-26-17-18(24)27-21(22)28-19(17)29(16)4-2-3-23/h7,9-10H,2-6,8,23H2,1H3,(H2,24,27,28).
What are the key properties of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine?
9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine has a molecular weight of 439.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine is sourced from PubChem (CID 67115579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).