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

C25H30FN7O3 — CID 67115724

IUPAC9-[3-(tert-butylamino)propyl]-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)nc4n2CCCNC(C)(C)C)OCCO3)o1
InChIInChI=1S/C25H30FN7O3/c1-14-13-28-23(36-14)16-12-18-17(34-8-9-35-18)10-15(16)11-19-30-20-21(27)31-24(26)32-22(20)33(19)7-5-6-29-25(2,3)4/h10,12-13,29H,5-9,11H2,1-4H3,(H2,27,31,32)
InChIKeyQDLDYNRHGYEMER-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.65
Rot. Bonds7

About 9-[3-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-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 67115724) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine
PubChem CID67115724
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name9-[3-(tert-butylamino)propyl]-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)nc4n2CCCNC(C)(C)C)OCCO3)o1
InChIInChI=1S/C25H30FN7O3/c1-14-13-28-23(36-14)16-12-18-17(34-8-9-35-18)10-15(16)11-19-30-20-21(27)31-24(26)32-22(20)33(19)7-5-6-29-25(2,3)4/h10,12-13,29H,5-9,11H2,1-4H3,(H2,27,31,32)
InChIKeyQDLDYNRHGYEMER-UHFFFAOYSA-N
XLogP3.65
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
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 9-[3-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]purin-6-amine (CID 67115724) is 9-[3-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-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)nc4n2CCCNC(C)(C)C)OCCO3)o1.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-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 QDLDYNRHGYEMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-14-13-28-23(36-14)16-12-18-17(34-8-9-35-18)10-15(16)11-19-30-20-21(27)31-24(26)32-22(20)33(19)7-5-6-29-25(2,3)4/h10,12-13,29H,5-9,11H2,1-4H3,(H2,27,31,32).
What are the key properties of 9-[3-(tert-butylamino)propyl]-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-(tert-butylamino)propyl]-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 495.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-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 67115724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).