3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

C26H29FN8O3S — CID 146467631

IUPAC3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESCS(=O)CCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C26H29FN8O3S/c1-39(36)14-13-37-18-4-5-21(19(27)15-18)33-9-6-32(7-10-33)8-11-34-17-29-24-22-16-20(23-3-2-12-38-23)31-35(22)26(28)30-25(24)34/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30)
InChIKeyHGVNERCDFPGJNB-UHFFFAOYSA-N
MW552.64 g/mol
LogP2.64
Rot. Bonds9

About 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (PubChem CID 146467631) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
PubChem CID146467631
Molecular FormulaC26H29FN8O3S
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESCS(=O)CCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C26H29FN8O3S/c1-39(36)14-13-37-18-4-5-21(19(27)15-18)33-9-6-32(7-10-33)8-11-34-17-29-24-22-16-20(23-3-2-12-38-23)31-35(22)26(28)30-25(24)34/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30)
InChIKeyHGVNERCDFPGJNB-UHFFFAOYSA-N
XLogP2.64
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146467839
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467776
3-[2-[4-[2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
CID 146468415
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146467342
4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468445
5-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
CID 146468464
2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide
CID 146468229
5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 146467295
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluoro-N-(morpholin-3-ylmethyl)benzamide
CID 146468144
4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxopyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468491
5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
CID 146468582
3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
CID 146467898

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (CID 146467631) is 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is CS(=O)CCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The InChIKey is HGVNERCDFPGJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-39(36)14-13-37-18-4-5-21(19(27)15-18)33-9-6-32(7-10-33)8-11-34-17-29-24-22-16-20(23-3-2-12-38-23)31-35(22)26(28)30-25(24)34/h2-5,12,15-17H,6-11,13-14H2,1H3,(H2,28,30).
What are the key properties of 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine has a molecular weight of 552.64 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).