6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine

C26H22ClFN6O — CID 135137025

About 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine

6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine (PubChem CID 135137025) has the molecular formula C26H22ClFN6O and a molecular weight of 488.95 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
• PubChem CID: 135137025
• Molecular Formula: C26H22ClFN6O
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.15
• IUPAC Name: 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
• SMILES: Fc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cc2ccccc2o1
• InChI: InChI=1S/C26H22ClFN6O/c27-20-12-30-26-22(32-20)16(11-29-26)24-33-23(19-10-15-3-1-2-4-18(15)35-19)21(28)25(34-24)31-17-9-13-5-7-14(17)8-6-13/h1-4,10-14,17H,5-9H2,(H,29,30)(H,31,33,34)/t13?,14?,17-/m0/s1
• InChIKey: DEMRIRZENNJNEB-KVULBXGLSA-N
• XLogP: 6.61
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?

The IUPAC name of 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine (CID 135137025) is 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine.

What is the SMILES notation for 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?

The canonical SMILES for 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine is Fc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cc2ccccc2o1.

What is the InChIKey of 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?

The InChIKey is DEMRIRZENNJNEB-KVULBXGLSA-N. The full InChI is InChI=1S/C26H22ClFN6O/c27-20-12-30-26-22(32-20)16(11-29-26)24-33-23(19-10-15-3-1-2-4-18(15)35-19)21(28)25(34-24)31-17-9-13-5-7-14(17)8-6-13/h1-4,10-14,17H,5-9H2,(H,29,30)(H,31,33,34)/t13?,14?,17-/m0/s1.

What are the key properties of 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?

6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 488.95 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzofuran-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 135137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).