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

C36H46FN7O4S — CID 166465965

IUPAC1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@@H]3CCCC(C)(C)S3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C36H46FN7O4S/c1-5-34(45)44-16-7-8-29(44)24-10-11-28(43-20-23(21-43)31-9-6-14-36(2,3)49(31,46)47)26-19-39-33(18-25(24)26)40-32-12-15-38-35(41-32)42-17-13-30(48-4)27(37)22-42/h5,10-12,15,18-19,23,27,29-31H,1,6-9,13-14,16-17,20-22H2,2-4H3,(H,38,39,40,41)/t27-,29-,30+,31-/m0/s1
InChIKeyWPAXAPZFVOGHMG-LYBRAKKWSA-N
MW691.87 g/mol
LogP5.36
Rot. Bonds8

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

1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465965) has the molecular formula C36H46FN7O4S and a molecular weight of 691.87 g/mol. Its IUPAC name is 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465965
Molecular FormulaC36H46FN7O4S
Molecular Weight691.87 g/mol
Exact Mass691.33
IUPAC Name1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@@H]3CCCC(C)(C)S3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C36H46FN7O4S/c1-5-34(45)44-16-7-8-29(44)24-10-11-28(43-20-23(21-43)31-9-6-14-36(2,3)49(31,46)47)26-19-39-33(18-25(24)26)40-32-12-15-38-35(41-32)42-17-13-30(48-4)27(37)22-42/h5,10-12,15,18-19,23,27,29-31H,1,6-9,13-14,16-17,20-22H2,2-4H3,(H,38,39,40,41)/t27-,29-,30+,31-/m0/s1
InChIKeyWPAXAPZFVOGHMG-LYBRAKKWSA-N
XLogP5.36
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 55.36
H-Bond Donors ≤ 51
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-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465965) is 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@@H]3CCCC(C)(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-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WPAXAPZFVOGHMG-LYBRAKKWSA-N. The full InChI is InChI=1S/C36H46FN7O4S/c1-5-34(45)44-16-7-8-29(44)24-10-11-28(43-20-23(21-43)31-9-6-14-36(2,3)49(31,46)47)26-19-39-33(18-25(24)26)40-32-12-15-38-35(41-32)42-17-13-30(48-4)27(37)22-42/h5,10-12,15,18-19,23,27,29-31H,1,6-9,13-14,16-17,20-22H2,2-4H3,(H,38,39,40,41)/t27-,29-,30+,31-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 691.87 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-[3-[(2S)-6,6-dimethyl-1,1-dioxothian-2-yl]azetidin-1-yl]-3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).