2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C20H24FIN6S — CID 122667894

IUPAC2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2I)SCC3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6S/c1-11(2)10-24-4-5-28-16(25-17-18(23)26-20(21)27-19(17)28)8-13-7-12-3-6-29-15(12)9-14(13)22/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,23,26,27)
InChIKeyNECCTULFANCMKG-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.64
Rot. Bonds7

About 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 122667894) has the molecular formula C20H24FIN6S and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
PubChem CID122667894
Molecular FormulaC20H24FIN6S
Molecular Weight526.42 g/mol
Exact Mass526.08
IUPAC Name2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3c(cc2I)SCC3)nc2c(N)nc(F)nc21
InChIInChI=1S/C20H24FIN6S/c1-11(2)10-24-4-5-28-16(25-17-18(23)26-20(21)27-19(17)28)8-13-7-12-3-6-29-15(12)9-14(13)22/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,23,26,27)
InChIKeyNECCTULFANCMKG-UHFFFAOYSA-N
XLogP3.64
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 122667894) is 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(Cc2cc3c(cc2I)SCC3)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The InChIKey is NECCTULFANCMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN6S/c1-11(2)10-24-4-5-28-16(25-17-18(23)26-20(21)27-19(17)28)8-13-7-12-3-6-29-15(12)9-14(13)22/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,23,26,27).
What are the key properties of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 526.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 122667894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).