(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H25FN6O2S — CID 135136847

IUPAC(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(NC4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cc5ccccc5s4)n3)c2n1
InChIInChI=1S/C28H25FN6O2S/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22?/m0/s1
InChIKeyUMLOIYCQZUDAQK-GXWRNLJASA-N
MW528.61 g/mol
LogP6.05
Rot. Bonds5

About (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136847) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136847
Molecular FormulaC28H25FN6O2S
Molecular Weight528.61 g/mol
Exact Mass528.17
IUPAC Name(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(NC4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cc5ccccc5s4)n3)c2n1
InChIInChI=1S/C28H25FN6O2S/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22?/m0/s1
InChIKeyUMLOIYCQZUDAQK-GXWRNLJASA-N
XLogP6.05
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-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)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136847) is (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cnc2[nH]cc(-c3nc(NC4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cc5ccccc5s4)n3)c2n1.
What is the InChIKey of (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UMLOIYCQZUDAQK-GXWRNLJASA-N. The full InChI is InChI=1S/C28H25FN6O2S/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22?/m0/s1.
What are the key properties of (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).