1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C37H48FN7O5S — CID 166465742

About 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465742) has the molecular formula C37H48FN7O5S and a molecular weight of 721.90 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)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-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465742
• Molecular Formula: C37H48FN7O5S
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.34
• IUPAC Name: 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCC(C)(O)CC5)[C@@H](F)C4)n3)cc12
• InChI: InChI=1S/C37H48FN7O5S/c1-4-35(46)45-16-5-6-31(45)26-7-8-30(44-20-24(21-44)23-51(3,48)49)28-19-40-34(18-27(26)28)41-33-11-15-39-36(42-33)43-17-12-32(29(38)22-43)50-25-9-13-37(2,47)14-10-25/h4,7-8,11,15,18-19,24-25,29,31-32,47H,1,5-6,9-10,12-14,16-17,20-23H2,2-3H3,(H,39,40,41,42)/t25?,29-,31-,32+,37?/m0/s1
• InChIKey: LMTGLCGYNGIQSP-IZMHWHCRSA-N
• XLogP: 4.73
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)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-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465742) is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)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-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)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-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCC(C)(O)CC5)[C@@H](F)C4)n3)cc12.

What is the InChIKey of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is LMTGLCGYNGIQSP-IZMHWHCRSA-N. The full InChI is InChI=1S/C37H48FN7O5S/c1-4-35(46)45-16-5-6-31(45)26-7-8-30(44-20-24(21-44)23-51(3,48)49)28-19-40-34(18-27(26)28)41-33-11-15-39-36(42-33)43-17-12-32(29(38)22-43)50-25-9-13-37(2,47)14-10-25/h4,7-8,11,15,18-19,24-25,29,31-32,47H,1,5-6,9-10,12-14,16-17,20-23H2,2-3H3,(H,39,40,41,42)/t25?,29-,31-,32+,37?/m0/s1.

What are the key properties of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 721.90 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).