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

C35H44FN7O5S — CID 166465692

IUPAC1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@H]3C[C@](C)(O)CCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C35H44FN7O5S/c1-4-33(44)43-13-5-6-28(43)23-7-8-27(42-19-22(20-42)30-17-35(2,45)11-15-49(30,46)47)25-18-38-32(16-24(23)25)39-31-9-12-37-34(40-31)41-14-10-29(48-3)26(36)21-41/h4,7-9,12,16,18,22,26,28-30,45H,1,5-6,10-11,13-15,17,19-21H2,2-3H3,(H,37,38,39,40)/t26-,28-,29+,30+,35+/m0/s1
InChIKeySCGIAEPRZMIVKW-JONGZOOGSA-N
MW693.85 g/mol
LogP3.95
Rot. Bonds8

About 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-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,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465692) has the molecular formula C35H44FN7O5S and a molecular weight of 693.85 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,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465692
Molecular FormulaC35H44FN7O5S
Molecular Weight693.85 g/mol
Exact Mass693.31
IUPAC Name1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC([C@H]3C[C@](C)(O)CCS3(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C35H44FN7O5S/c1-4-33(44)43-13-5-6-28(43)23-7-8-27(42-19-22(20-42)30-17-35(2,45)11-15-49(30,46)47)25-18-38-32(16-24(23)25)39-31-9-12-37-34(40-31)41-14-10-29(48-3)26(36)21-41/h4,7-9,12,16,18,22,26,28-30,45H,1,5-6,10-11,13-15,17,19-21H2,2-3H3,(H,37,38,39,40)/t26-,28-,29+,30+,35+/m0/s1
InChIKeySCGIAEPRZMIVKW-JONGZOOGSA-N
XLogP3.95
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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,4R)-4-hydroxy-4-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,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465692) is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-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,4R)-4-hydroxy-4-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,4R)-4-hydroxy-4-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]3C[C@](C)(O)CCS3(=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,4R)-4-hydroxy-4-methyl-1,1-dioxothian-2-yl]azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SCGIAEPRZMIVKW-JONGZOOGSA-N. The full InChI is InChI=1S/C35H44FN7O5S/c1-4-33(44)43-13-5-6-28(43)23-7-8-27(42-19-22(20-42)30-17-35(2,45)11-15-49(30,46)47)25-18-38-32(16-24(23)25)39-31-9-12-37-34(40-31)41-14-10-29(48-3)26(36)21-41/h4,7-9,12,16,18,22,26,28-30,45H,1,5-6,10-11,13-15,17,19-21H2,2-3H3,(H,37,38,39,40)/t26-,28-,29+,30+,35+/m0/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,4R)-4-hydroxy-4-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,4R)-4-hydroxy-4-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 693.85 g/mol, XLogP of 3.95, 8 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-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-[(2R,4R)-4-hydroxy-4-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 166465692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).