2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C31H33ClF5N9O4S — CID 172629352

About 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 172629352) has the molecular formula C31H33ClF5N9O4S and a molecular weight of 758.17 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• PubChem CID: 172629352
• Molecular Formula: C31H33ClF5N9O4S
• Molecular Weight: 758.17 g/mol
• Exact Mass: 757.20
• IUPAC Name: 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@@H]2C)c(=O)c2nc(N3CCC3)cnc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C31H33ClF5N9O4S/c1-4-22-27(45-11-10-44(14-17(45)2)31(50)26-28(48)18(3)39-16-40-26)29(49)25-30(38-13-23(42-25)43-8-5-9-43)46(22)15-24(47)41-21-7-6-19(12-20(21)32)51(33,34,35,36)37/h6-7,12-13,16-17,48H,4-5,8-11,14-15H2,1-3H3,(H,41,47)/t17-/m0/s1
• InChIKey: QFTQAGNSEPXLEB-KRWDZBQOSA-N
• XLogP: 5.67
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.17
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The IUPAC name of 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 172629352) is 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The canonical SMILES for 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C[C@@H]2C)c(=O)c2nc(N3CCC3)cnc2n1CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1Cl.

What is the InChIKey of 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

The InChIKey is QFTQAGNSEPXLEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H33ClF5N9O4S/c1-4-22-27(45-11-10-44(14-17(45)2)31(50)26-28(48)18(3)39-16-40-26)29(49)25-30(38-13-23(42-25)43-8-5-9-43)46(22)15-24(47)41-21-7-6-19(12-20(21)32)51(33,34,35,36)37/h6-7,12-13,16-17,48H,4-5,8-11,14-15H2,1-3H3,(H,41,47)/t17-/m0/s1.

What are the key properties of 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?

2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 758.17 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(azetidin-1-yl)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 172629352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).