1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C35H44FN7O4S — CID 166465551

About 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465551) has the molecular formula C35H44FN7O4S and a molecular weight of 677.85 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465551
• Molecular Formula: C35H44FN7O4S
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.32
• IUPAC Name: 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@H]3CCC[C@@H](C)S3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
• InChI: InChI=1S/C35H44FN7O4S/c1-4-34(44)43-15-6-8-29(43)24-10-11-28(42-19-23(20-42)31-9-5-7-22(2)48(31,45)46)26-18-38-33(17-25(24)26)39-32-12-14-37-35(40-32)41-16-13-30(47-3)27(36)21-41/h4,10-12,14,17-18,22-23,27,29-31H,1,5-9,13,15-16,19-21H2,2-3H3,(H,37,38,39,40)/t22-,27+,29+,30-,31-/m1/s1
• InChIKey: DDTXQPUPCXZZFW-CJOZQGTESA-N
• XLogP: 4.97
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465551) is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@H]3CCC[C@@H](C)S3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.

What is the InChIKey of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DDTXQPUPCXZZFW-CJOZQGTESA-N. The full InChI is InChI=1S/C35H44FN7O4S/c1-4-34(44)43-15-6-8-29(43)24-10-11-28(42-19-23(20-42)31-9-5-7-22(2)48(31,45)46)26-18-38-33(17-25(24)26)39-32-12-14-37-35(40-32)41-16-13-30(47-3)27(36)21-41/h4,10-12,14,17-18,22-23,27,29-31H,1,5-9,13,15-16,19-21H2,2-3H3,(H,37,38,39,40)/t22-,27+,29+,30-,31-/m1/s1.

What are the key properties of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 677.85 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,6R)-6-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).