9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine

C23H26FN9O — CID 122667925

IUPAC9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3n[nH]nc3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H26FN9O/c1-23(2,3)12-26-6-7-33-18(27-19-20(25)28-22(24)29-21(19)33)10-13-9-15-16(31-32-30-15)11-14(13)17-5-4-8-34-17/h4-5,8-9,11,26H,6-7,10,12H2,1-3H3,(H2,25,28,29)(H,30,31,32)
InChIKeyLWEMCJAQJPBGNS-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.31
Rot. Bonds7

About 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine (PubChem CID 122667925) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine
PubChem CID122667925
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3n[nH]nc3cc2-c2ccco2)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H26FN9O/c1-23(2,3)12-26-6-7-33-18(27-19-20(25)28-22(24)29-21(19)33)10-13-9-15-16(31-32-30-15)11-14(13)17-5-4-8-34-17/h4-5,8-9,11,26H,6-7,10,12H2,1-3H3,(H2,25,28,29)(H,30,31,32)
InChIKeyLWEMCJAQJPBGNS-UHFFFAOYSA-N
XLogP3.31
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
CID 122667997
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 67115848
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
CID 71230115
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[[5-(furan-2-yl)-1,3-benzothiazol-6-yl]sulfanyl]purin-6-amine
CID 67115828
2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 122668036
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 145160011
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 146676687
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353220

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine (CID 122667925) is 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine is CC(C)(C)CNCCn1c(Cc2cc3n[nH]nc3cc2-c2ccco2)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine?
The InChIKey is LWEMCJAQJPBGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-23(2,3)12-26-6-7-33-18(27-19-20(25)28-22(24)29-21(19)33)10-13-9-15-16(31-32-30-15)11-14(13)17-5-4-8-34-17/h4-5,8-9,11,26H,6-7,10,12H2,1-3H3,(H2,25,28,29)(H,30,31,32).
What are the key properties of 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine?
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine has a molecular weight of 463.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 122667925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).