1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C23H26FN5O2S — CID 146444635

IUPAC1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1
InChIInChI=1S/C23H26FN5O2S/c1-12-5-17(31-23-25-8-16-9-28(15(4)30)11-21(16)27-23)10-29(12)13(2)18-6-20-22(7-19(18)24)32-14(3)26-20/h6-8,12-13,17H,5,9-11H2,1-4H3/t12-,13-,17+/m0/s1
InChIKeyHIHZKQYDLBEIIU-GDZNZVCISA-N
MW455.56 g/mol
LogP4.00
Rot. Bonds4

About 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 146444635) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID146444635
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1
InChIInChI=1S/C23H26FN5O2S/c1-12-5-17(31-23-25-8-16-9-28(15(4)30)11-21(16)27-23)10-29(12)13(2)18-6-20-22(7-19(18)24)32-14(3)26-20/h6-8,12-13,17H,5,9-11H2,1-4H3/t12-,13-,17+/m0/s1
InChIKeyHIHZKQYDLBEIIU-GDZNZVCISA-N
XLogP4.00
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 146444635) is 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N([C@@H](C)c4cc5nc(C)sc5cc4F)C3)nc2C1.
What is the InChIKey of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is HIHZKQYDLBEIIU-GDZNZVCISA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-12-5-17(31-23-25-8-16-9-28(15(4)30)11-21(16)27-23)10-29(12)13(2)18-6-20-22(7-19(18)24)32-14(3)26-20/h6-8,12-13,17H,5,9-11H2,1-4H3/t12-,13-,17+/m0/s1.
What are the key properties of 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S)-1-[(1S)-1-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethyl]-5-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 146444635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).