5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde

C24H25FN6O4 — CID 87274776

IUPAC5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H25FN6O4/c1-13(2)10-27-5-6-31-20(28-21-22(26)29-24(25)30-23(21)31)8-14-7-18-19(34-12-33-18)9-16(14)17-4-3-15(11-32)35-17/h3-4,7,9,11,13,27H,5-6,8,10,12H2,1-2H3,(H2,26,29,30)
InChIKeyRVPYNLHGWOZFBG-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.19
Rot. Bonds9

About 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde

5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde (PubChem CID 87274776) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
PubChem CID87274776
Molecular FormulaC24H25FN6O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Name5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H25FN6O4/c1-13(2)10-27-5-6-31-20(28-21-22(26)29-24(25)30-23(21)31)8-14-7-18-19(34-12-33-18)9-16(14)17-4-3-15(11-32)35-17/h3-4,7,9,11,13,27H,5-6,8,10,12H2,1-2H3,(H2,26,29,30)
InChIKeyRVPYNLHGWOZFBG-UHFFFAOYSA-N
XLogP3.19
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde (CID 87274776) is 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde is CC(C)CNCCn1c(Cc2cc3c(cc2-c2ccc(C=O)o2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
The InChIKey is RVPYNLHGWOZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-13(2)10-27-5-6-31-20(28-21-22(26)29-24(25)30-23(21)31)8-14-7-18-19(34-12-33-18)9-16(14)17-4-3-15(11-32)35-17/h3-4,7,9,11,13,27H,5-6,8,10,12H2,1-2H3,(H2,26,29,30).
What are the key properties of 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde?
5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde has a molecular weight of 480.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[6-amino-2-fluoro-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]methyl]-1,3-benzodioxol-5-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87274776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).