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

C27H23ClN6O2S — CID 135136727

About (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-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)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136727) has the molecular formula C27H23ClN6O2S and a molecular weight of 531.04 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-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)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135136727
• Molecular Formula: C27H23ClN6O2S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.13
• IUPAC Name: (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cc3ccccc3s2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
• InChI: InChI=1S/C27H23ClN6O2S/c28-20-12-30-26-24(32-20)16(11-29-26)25-31-17(19-9-15-3-1-2-4-18(15)37-19)10-21(34-25)33-23-14-7-5-13(6-8-14)22(23)27(35)36/h1-4,9-14,22-23H,5-8H2,(H,29,30)(H,35,36)(H,31,33,34)/t13?,14?,22-,23-/m0/s1
• InChIKey: WEAMZZCVYYLCQD-HCDLFWKWSA-N
• XLogP: 6.25
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-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)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136727) is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-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)-2-(2-chloro-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)-2-(2-chloro-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]1Nc1cc(-c2cc3ccccc3s2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.

What is the InChIKey of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is WEAMZZCVYYLCQD-HCDLFWKWSA-N. The full InChI is InChI=1S/C27H23ClN6O2S/c28-20-12-30-26-24(32-20)16(11-29-26)25-31-17(19-9-15-3-1-2-4-18(15)37-19)10-21(34-25)33-23-14-7-5-13(6-8-14)22(23)27(35)36/h1-4,9-14,22-23H,5-8H2,(H,29,30)(H,35,36)(H,31,33,34)/t13?,14?,22-,23-/m0/s1.

What are the key properties of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(2-chloro-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)-2-(2-chloro-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 531.04 g/mol, XLogP of 6.25, 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)-2-(2-chloro-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 135136727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).