1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 166465396

IUPAC1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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
SMILESC=CC(=O)N1CC[C@@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12
InChIInChI=1S/C31H36F3N7O4S/c1-4-28(42)40-12-8-25(40)21-5-6-24(41-17-20(19(41)2)18-46(44,45)31(32,33)34)23-16-36-27(15-22(21)23)37-26-7-11-35-29(38-26)39-13-9-30(3,43)10-14-39/h4-7,11,15-16,19-20,25,43H,1,8-10,12-14,17-18H2,2-3H3,(H,35,36,37,38)/t19-,20-,25-/m1/s1
InChIKeyCBVIGVKYLRUSJX-UMEGOILYSA-N
MW659.74 g/mol
LogP4.34
Rot. Bonds8

About 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 166465396) has the molecular formula C31H36F3N7O4S and a molecular weight of 659.74 g/mol. Its IUPAC name is 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 Name1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 CID166465396
Molecular FormulaC31H36F3N7O4S
Molecular Weight659.74 g/mol
Exact Mass659.25
IUPAC Name1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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
SMILESC=CC(=O)N1CC[C@@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(C)(O)CC4)n3)cc12
InChIInChI=1S/C31H36F3N7O4S/c1-4-28(42)40-12-8-25(40)21-5-6-24(41-17-20(19(41)2)18-46(44,45)31(32,33)34)23-16-36-27(15-22(21)23)37-26-7-11-35-29(38-26)39-13-9-30(3,43)10-14-39/h4-7,11,15-16,19-20,25,43H,1,8-10,12-14,17-18H2,2-3H3,(H,35,36,37,38)/t19-,20-,25-/m1/s1
InChIKeyCBVIGVKYLRUSJX-UMEGOILYSA-N
XLogP4.34
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.74
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 166465396) is 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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(C)(O)CC4)n3)cc12.
What is the InChIKey of 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 CBVIGVKYLRUSJX-UMEGOILYSA-N. The full InChI is InChI=1S/C31H36F3N7O4S/c1-4-28(42)40-12-8-25(40)21-5-6-24(41-17-20(19(41)2)18-46(44,45)31(32,33)34)23-16-36-27(15-22(21)23)37-26-7-11-35-29(38-26)39-13-9-30(3,43)10-14-39/h4-7,11,15-16,19-20,25,43H,1,8-10,12-14,17-18H2,2-3H3,(H,35,36,37,38)/t19-,20-,25-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-[[2-(4-hydroxy-4-methylpiperidin-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 166465396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).