5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide

C27H28F2N8O4S2 — CID 146467781

IUPAC5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
SMILESCS(=O)CCNC(=O)c1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)cc1F
InChIInChI=1S/C27H28F2N8O4S2/c1-43(40)12-4-31-25(38)16-13-20(18(29)14-17(16)28)35-8-5-34(6-9-35)7-10-36-24-23(42-27(36)39)21-15-19(22-3-2-11-41-22)33-37(21)26(30)32-24/h2-3,11,13-15H,4-10,12H2,1H3,(H2,30,32)(H,31,38)
InChIKeyUKQYQVVOHQQYTE-UHFFFAOYSA-N
MW630.70 g/mol
LogP2.16
Rot. Bonds9

About 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide

5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide (PubChem CID 146467781) has the molecular formula C27H28F2N8O4S2 and a molecular weight of 630.70 g/mol. Its IUPAC name is 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide.

Molecular Properties

Compound Name5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
PubChem CID146467781
Molecular FormulaC27H28F2N8O4S2
Molecular Weight630.70 g/mol
Exact Mass630.16
IUPAC Name5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
SMILESCS(=O)CCNC(=O)c1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)cc1F
InChIInChI=1S/C27H28F2N8O4S2/c1-43(40)12-4-31-25(38)16-13-20(18(29)14-17(16)28)35-8-5-34(6-9-35)7-10-36-24-23(42-27(36)39)21-15-19(22-3-2-11-41-22)33-37(21)26(30)32-24/h2-3,11,13-15H,4-10,12H2,1H3,(H2,30,32)(H,31,38)
InChIKeyUKQYQVVOHQQYTE-UHFFFAOYSA-N
XLogP2.16
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide with MolForge

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Related Compounds

8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146468048
8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467345
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 146468649
5-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146468068
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
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
CID 146467874
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
8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467834
5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467562
7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346849
5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
CID 146467530
5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(S)-methylsulfinyl]ethyl]benzamide
CID 146468533

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide?
The IUPAC name of 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide (CID 146467781) is 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide.
What is the SMILES notation for 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide?
The canonical SMILES for 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide is CS(=O)CCNC(=O)c1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)cc1F.
What is the InChIKey of 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide?
The InChIKey is UKQYQVVOHQQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O4S2/c1-43(40)12-4-31-25(38)16-13-20(18(29)14-17(16)28)35-8-5-34(6-9-35)7-10-36-24-23(42-27(36)39)21-15-19(22-3-2-11-41-22)33-37(21)26(30)32-24/h2-3,11,13-15H,4-10,12H2,1H3,(H2,30,32)(H,31,38).
What are the key properties of 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide?
5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide has a molecular weight of 630.70 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 146467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).