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

C24H26FN7S — CID 67115841

IUPAC2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3ccsc3cc2-c2cc[nH]c2)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H26FN7S/c1-14(2)12-28-6-7-32-20(29-21-22(26)30-24(25)31-23(21)32)10-17-9-15-4-8-33-19(15)11-18(17)16-3-5-27-13-16/h3-5,8-9,11,13-14,27-28H,6-7,10,12H2,1-2H3,(H2,26,30,31)
InChIKeyYMBJWEMHCASNCN-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.59
Rot. Bonds8

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

2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine (PubChem CID 67115841) has the molecular formula C24H26FN7S and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine
PubChem CID67115841
Molecular FormulaC24H26FN7S
Molecular Weight463.59 g/mol
Exact Mass463.20
IUPAC Name2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine
SMILESCC(C)CNCCn1c(Cc2cc3ccsc3cc2-c2cc[nH]c2)nc2c(N)nc(F)nc21
InChIInChI=1S/C24H26FN7S/c1-14(2)12-28-6-7-32-20(29-21-22(26)30-24(25)31-23(21)32)10-17-9-15-4-8-33-19(15)11-18(17)16-3-5-27-13-16/h3-5,8-9,11,13-14,27-28H,6-7,10,12H2,1-2H3,(H2,26,30,31)
InChIKeyYMBJWEMHCASNCN-UHFFFAOYSA-N
XLogP4.59
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine (CID 67115841) is 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine is CC(C)CNCCn1c(Cc2cc3ccsc3cc2-c2cc[nH]c2)nc2c(N)nc(F)nc21.
What is the InChIKey of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine?
The InChIKey is YMBJWEMHCASNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7S/c1-14(2)12-28-6-7-32-20(29-21-22(26)30-24(25)31-23(21)32)10-17-9-15-4-8-33-19(15)11-18(17)16-3-5-27-13-16/h3-5,8-9,11,13-14,27-28H,6-7,10,12H2,1-2H3,(H2,26,30,31).
What are the key properties of 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine?
2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine has a molecular weight of 463.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[[6-(1H-pyrrol-3-yl)-1-benzothiophen-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 67115841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).