[(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C26H24FN7S — CID 164861100

About [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164861100) has the molecular formula C26H24FN7S and a molecular weight of 485.59 g/mol. Its IUPAC name is [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164861100
• Molecular Formula: C26H24FN7S
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.18
• IUPAC Name: [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: Cc1csc([C@@]2(CN)C3CCN(c4cnc5c(-c6ccc(F)c7ncccc67)c[nH]c5n4)CC32)n1
• InChI: InChI=1S/C26H24FN7S/c1-14-12-35-25(32-14)26(13-28)18-6-8-34(11-19(18)26)21-10-30-23-17(9-31-24(23)33-21)15-4-5-20(27)22-16(15)3-2-7-29-22/h2-5,7,9-10,12,18-19H,6,8,11,13,28H2,1H3,(H,31,33)/t18?,19?,26-/m0/s1
• InChIKey: XEGNJPOYUFQWBP-CPHAMLGRSA-N
• XLogP: 4.43
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The IUPAC name of [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164861100) is [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

What is the SMILES notation for [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The canonical SMILES for [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1csc([C@@]2(CN)C3CCN(c4cnc5c(-c6ccc(F)c7ncccc67)c[nH]c5n4)CC32)n1.

What is the InChIKey of [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is XEGNJPOYUFQWBP-CPHAMLGRSA-N. The full InChI is InChI=1S/C26H24FN7S/c1-14-12-35-25(32-14)26(13-28)18-6-8-34(11-19(18)26)21-10-30-23-17(9-31-24(23)33-21)15-4-5-20(27)22-16(15)3-2-7-29-22/h2-5,7,9-10,12,18-19H,6,8,11,13,28H2,1H3,(H,31,33)/t18?,19?,26-/m0/s1.

What are the key properties of [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

[(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 485.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-3-[7-(8-fluoroquinolin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164861100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).