3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine

C52H44BrCl2FN14O — CID 160950939

About 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine

3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine (PubChem CID 160950939) has the molecular formula C52H44BrCl2FN14O and a molecular weight of 1050.83 g/mol. Its IUPAC name is 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine.

Molecular Properties

• Compound Name: 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine
• PubChem CID: 160950939
• Molecular Formula: C52H44BrCl2FN14O
• Molecular Weight: 1050.83 g/mol
• Exact Mass: 1048.24
• IUPAC Name: 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine
• SMILES: C[C@H](Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F)c1ccccc1.C[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)nc23)c1)c1ccccc1.OCCCc1cccc(-c2c[nH]c3ncc(Br)nc23)n1
• InChI: InChI=1S/C19H15ClFN5.C19H16ClN5.C14H13BrN4O/c1-11(12-5-3-2-4-6-12)25-16-7-15(22-9-14(16)21)13-8-23-19-18(13)26-17(20)10-24-19;1-12(13-5-3-2-4-6-13)24-14-7-8-21-16(9-14)15-10-22-19-18(15)25-17(20)11-23-19;15-12-8-17-14-13(19-12)10(7-16-14)11-5-1-3-9(18-11)4-2-6-20/h2-11H,1H3,(H,22,25)(H,23,24);2-12H,1H3,(H,21,24)(H,22,23);1,3,5,7-8,20H,2,4,6H2,(H,16,17)/t11-;12-;/m00./s1
• InChIKey: SVTBSPQRTFAJMZ-GEYZRWAESA-N
• XLogP: 12.54
• TPSA: 207.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.83
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine?

The IUPAC name of 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine (CID 160950939) is 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine.

What is the SMILES notation for 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine?

The canonical SMILES for 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine is C[C@H](Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F)c1ccccc1.C[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)nc23)c1)c1ccccc1.OCCCc1cccc(-c2c[nH]c3ncc(Br)nc23)n1.

What is the InChIKey of 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine?

The InChIKey is SVTBSPQRTFAJMZ-GEYZRWAESA-N. The full InChI is InChI=1S/C19H15ClFN5.C19H16ClN5.C14H13BrN4O/c1-11(12-5-3-2-4-6-12)25-16-7-15(22-9-14(16)21)13-8-23-19-18(13)26-17(20)10-24-19;1-12(13-5-3-2-4-6-13)24-14-7-8-21-16(9-14)15-10-22-19-18(15)25-17(20)11-23-19;15-12-8-17-14-13(19-12)10(7-16-14)11-5-1-3-9(18-11)4-2-6-20/h2-11H,1H3,(H,22,25)(H,23,24);2-12H,1H3,(H,21,24)(H,22,23);1,3,5,7-8,20H,2,4,6H2,(H,16,17)/t11-;12-;/m00./s1.

What are the key properties of 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine?

3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine has a molecular weight of 1050.83 g/mol, XLogP of 12.54, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]propan-1-ol;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyridin-4-amine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-phenylethyl]pyridin-4-amine is sourced from PubChem (CID 160950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).