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

C27H23FN6O2S — CID 135136854

IUPAC(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H23FN6O2S/c28-20-23(18-11-15-3-1-2-4-17(15)37-18)33-24(16-12-31-26-22(16)29-9-10-30-26)34-25(20)32-21-14-7-5-13(6-8-14)19(21)27(35)36/h1-4,9-14,19,21H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34)/t13?,14?,19-,21-/m0/s1
InChIKeyMRABBZFLMLYUIF-VQSRRVNLSA-N
MW514.59 g/mol
LogP5.74
Rot. Bonds5

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

(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136854) has the molecular formula C27H23FN6O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136854
Molecular FormulaC27H23FN6O2S
Molecular Weight514.59 g/mol
Exact Mass514.16
IUPAC Name(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H23FN6O2S/c28-20-23(18-11-15-3-1-2-4-17(15)37-18)33-24(16-12-31-26-22(16)29-9-10-30-26)34-25(20)32-21-14-7-5-13(6-8-14)19(21)27(35)36/h1-4,9-14,19,21H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34)/t13?,14?,19-,21-/m0/s1
InChIKeyMRABBZFLMLYUIF-VQSRRVNLSA-N
XLogP5.74
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136854) is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MRABBZFLMLYUIF-VQSRRVNLSA-N. The full InChI is InChI=1S/C27H23FN6O2S/c28-20-23(18-11-15-3-1-2-4-17(15)37-18)33-24(16-12-31-26-22(16)29-9-10-30-26)34-25(20)32-21-14-7-5-13(6-8-14)19(21)27(35)36/h1-4,9-14,19,21H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34)/t13?,14?,19-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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 514.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-5-fluoro-2-(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 135136854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).