2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C20H25FN6O2 — CID 25031629

IUPAC2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H25FN6O2/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26)
InChIKeyDALGCHGQEWEEOQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.56
Rot. Bonds7

About 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 25031629) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID25031629
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C20H25FN6O2/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26)
InChIKeyDALGCHGQEWEEOQ-UHFFFAOYSA-N
XLogP2.56
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 25031629) is 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2.
What is the InChIKey of 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is DALGCHGQEWEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-11(2)23-5-4-6-27-16(24-17-18(22)25-20(21)26-19(17)27)9-13-8-15-14(7-12(13)3)28-10-29-15/h7-8,11,23H,4-6,9-10H2,1-3H3,(H2,22,25,26).
What are the key properties of 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 400.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 25031629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).