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

C31H36F3N7O4S — CID 166465788

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

1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166465788) has the molecular formula C31H36F3N7O4S and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166465788
• Molecular Formula: C31H36F3N7O4S
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.25
• IUPAC Name: 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12
• InChI: InChI=1S/C31H36F3N7O4S/c1-4-29(42)40-14-10-26(40)22-5-6-25(41-17-20(19(41)2)18-46(43,44)31(32,33)34)24-16-36-28(15-23(22)24)37-27-7-11-35-30(38-27)39-12-8-21(45-3)9-13-39/h4-7,11,15-16,19-21,26H,1,8-10,12-14,17-18H2,2-3H3,(H,35,36,37,38)/t19-,20-,26+/m1/s1
• InChIKey: HXEGMXYKXQJORU-KYTVRQNUSA-N
• XLogP: 4.60
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.60
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-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one (CID 166465788) is 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12.

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

The InChIKey is HXEGMXYKXQJORU-KYTVRQNUSA-N. The full InChI is InChI=1S/C31H36F3N7O4S/c1-4-29(42)40-14-10-26(40)22-5-6-25(41-17-20(19(41)2)18-46(43,44)31(32,33)34)24-16-36-28(15-23(22)24)37-27-7-11-35-30(38-27)39-12-8-21(45-3)9-13-39/h4-7,11,15-16,19-21,26H,1,8-10,12-14,17-18H2,2-3H3,(H,35,36,37,38)/t19-,20-,26+/m1/s1.

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

1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 659.74 g/mol, XLogP of 4.60, 9 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-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).