(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H23FN6O2S — CID 135136683

IUPAC(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cccs4)n3)c2n1
InChIInChI=1S/C24H23FN6O2S/c1-11-9-26-23-19(28-11)14(10-27-23)21-30-20(15-3-2-8-34-15)17(25)22(31-21)29-18-13-6-4-12(5-7-13)16(18)24(32)33/h2-3,8-10,12-13,16,18H,4-7H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,16-,18-/m0/s1
InChIKeyOOJKKZQNHMARRR-WIDPDILFSA-N
MW478.55 g/mol
LogP4.89
Rot. Bonds5

About (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136683) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136683
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cccs4)n3)c2n1
InChIInChI=1S/C24H23FN6O2S/c1-11-9-26-23-19(28-11)14(10-27-23)21-30-20(15-3-2-8-34-15)17(25)22(31-21)29-18-13-6-4-12(5-7-13)16(18)24(32)33/h2-3,8-10,12-13,16,18H,4-7H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,16-,18-/m0/s1
InChIKeyOOJKKZQNHMARRR-WIDPDILFSA-N
XLogP4.89
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136683) is (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cccs4)n3)c2n1.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OOJKKZQNHMARRR-WIDPDILFSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-11-9-26-23-19(28-11)14(10-27-23)21-30-20(15-3-2-8-34-15)17(25)22(31-21)29-18-13-6-4-12(5-7-13)16(18)24(32)33/h2-3,8-10,12-13,16,18H,4-7H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,16-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).