3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

C26H28F2N10O2S — CID 146467567

IUPAC3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(N4CCS(=O)CC4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28F2N10O2S/c27-17-14-18(28)20(36-9-12-41(39)13-10-36)15-19(17)35-6-3-34(4-7-35)5-8-37-16-30-22-24(37)32-26(29)38-25(22)31-23(33-38)21-2-1-11-40-21/h1-2,11,14-16H,3-10,12-13H2,(H2,29,32)
InChIKeyCLNOVLPDCFPGLH-UHFFFAOYSA-N
MW582.64 g/mol
LogP1.99
Rot. Bonds6

About 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 146467567) has the molecular formula C26H28F2N10O2S and a molecular weight of 582.64 g/mol. Its IUPAC name is 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID146467567
Molecular FormulaC26H28F2N10O2S
Molecular Weight582.64 g/mol
Exact Mass582.21
IUPAC Name3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3cc(N4CCS(=O)CC4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C26H28F2N10O2S/c27-17-14-18(28)20(36-9-12-41(39)13-10-36)15-19(17)35-6-3-34(4-7-35)5-8-37-16-30-22-24(37)32-26(29)38-25(22)31-23(33-38)21-2-1-11-40-21/h1-2,11,14-16H,3-10,12-13H2,(H2,29,32)
InChIKeyCLNOVLPDCFPGLH-UHFFFAOYSA-N
XLogP1.99
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine with MolForge

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Related Compounds

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
3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
CID 146467577
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)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
CID 146468383
3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146468007
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
3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146467663
2-[3-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,6-difluorophenoxy]acetic acid
CID 146468847
3-[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]-1,1,1-trifluoropropan-2-ol
CID 146468253
(3R,4R)-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]oxolan-3-ol
CID 146468006
5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(morpholin-3-ylmethyl)benzamide
CID 146467757
4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-methylbenzamide
CID 146467879

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 146467567) is 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3cc(N4CCS(=O)CC4)c(F)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is CLNOVLPDCFPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N10O2S/c27-17-14-18(28)20(36-9-12-41(39)13-10-36)15-19(17)35-6-3-34(4-7-35)5-8-37-16-30-22-24(37)32-26(29)38-25(22)31-23(33-38)21-2-1-11-40-21/h1-2,11,14-16H,3-10,12-13H2,(H2,29,32).
What are the key properties of 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 582.64 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).