8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride

C25H29ClFN7O2S — CID 66953606

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
SMILESCC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C.Cl
InChIInChI=1S/C25H28FN7O2S.ClH/c1-14(2)6-8-32-21-22(29-24(32)31-9-7-15-11-27-12-18(15)31)30(3)25(35)33(23(21)34)13-20-28-17-10-16(26)4-5-19(17)36-20;/h4-6,10,15,18,27H,7-9,11-13H2,1-3H3;1H
InChIKeyCDFSSQPQXDXCHB-UHFFFAOYSA-N
MW546.07 g/mol
LogP2.88
Rot. Bonds5

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride (PubChem CID 66953606) has the molecular formula C25H29ClFN7O2S and a molecular weight of 546.07 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
PubChem CID66953606
Molecular FormulaC25H29ClFN7O2S
Molecular Weight546.07 g/mol
Exact Mass545.18
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
SMILESCC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C.Cl
InChIInChI=1S/C25H28FN7O2S.ClH/c1-14(2)6-8-32-21-22(29-24(32)31-9-7-15-11-27-12-18(15)31)30(3)25(35)33(23(21)34)13-20-28-17-10-16(26)4-5-19(17)36-20;/h4-6,10,15,18,27H,7-9,11-13H2,1-3H3;1H
InChIKeyCDFSSQPQXDXCHB-UHFFFAOYSA-N
XLogP2.88
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride (CID 66953606) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride is CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C.Cl.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?
The InChIKey is CDFSSQPQXDXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2S.ClH/c1-14(2)6-8-32-21-22(29-24(32)31-9-7-15-11-27-12-18(15)31)30(3)25(35)33(23(21)34)13-20-28-17-10-16(26)4-5-19(17)36-20;/h4-6,10,15,18,27H,7-9,11-13H2,1-3H3;1H.
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride has a molecular weight of 546.07 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride is sourced from PubChem (CID 66953606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).