2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C26H26F5N5OS2 — CID 176867577

IUPAC2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CN(c5ccc6c(c5)CC6)CC4C3)nc(Nc3cccc(S(F)(F)(F)(F)F)c3)c21
InChIInChI=1S/C26H26F5N5OS2/c27-39(28,29,30,31)22-3-1-2-20(11-22)32-25-24-23(8-9-38(24)37)33-26(34-25)36-14-18-12-35(13-19(18)15-36)21-7-6-16-4-5-17(16)10-21/h1-3,6-7,10-11,18-19H,4-5,8-9,12-15H2,(H,32,33,34)
InChIKeyJBEGSFAICWBLTM-UHFFFAOYSA-N
MW583.65 g/mol
LogP6.21
Rot. Bonds5

About 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176867577) has the molecular formula C26H26F5N5OS2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID176867577
Molecular FormulaC26H26F5N5OS2
Molecular Weight583.65 g/mol
Exact Mass583.15
IUPAC Name2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CN(c5ccc6c(c5)CC6)CC4C3)nc(Nc3cccc(S(F)(F)(F)(F)F)c3)c21
InChIInChI=1S/C26H26F5N5OS2/c27-39(28,29,30,31)22-3-1-2-20(11-22)32-25-24-23(8-9-38(24)37)33-26(34-25)36-14-18-12-35(13-19(18)15-36)21-7-6-16-4-5-17(16)10-21/h1-3,6-7,10-11,18-19H,4-5,8-9,12-15H2,(H,32,33,34)
InChIKeyJBEGSFAICWBLTM-UHFFFAOYSA-N
XLogP6.21
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176867577) is 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CC4CN(c5ccc6c(c5)CC6)CC4C3)nc(Nc3cccc(S(F)(F)(F)(F)F)c3)c21.
What is the InChIKey of 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JBEGSFAICWBLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N5OS2/c27-39(28,29,30,31)22-3-1-2-20(11-22)32-25-24-23(8-9-38(24)37)33-26(34-25)36-14-18-12-35(13-19(18)15-36)21-7-6-16-4-5-17(16)10-21/h1-3,6-7,10-11,18-19H,4-5,8-9,12-15H2,(H,32,33,34).
What are the key properties of 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 583.65 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176867577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).