[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C33H47FN8O5 — CID 171798627

IUPAC[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)/C=C/CN(C)C)C4)CC3)cc(O[C@@H]3CCCN(C(=O)C4(F)CC4)C3)nc12
InChIInChI=1S/C33H47FN8O5/c1-22(2)26-18-35-42-27(17-28(37-30(26)42)46-24-7-5-14-40(19-24)31(44)33(34)11-12-33)36-23-9-15-39(16-10-23)32(45)47-25-20-41(21-25)29(43)8-6-13-38(3)4/h6,8,17-18,22-25,36H,5,7,9-16,19-21H2,1-4H3/b8-6+/t24-/m1/s1
InChIKeyRSOOMNBNJKSUCR-HLZSCNFSSA-N
MW654.79 g/mol
LogP3.07
Rot. Bonds10

About [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 171798627) has the molecular formula C33H47FN8O5 and a molecular weight of 654.79 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID171798627
Molecular FormulaC33H47FN8O5
Molecular Weight654.79 g/mol
Exact Mass654.37
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)/C=C/CN(C)C)C4)CC3)cc(O[C@@H]3CCCN(C(=O)C4(F)CC4)C3)nc12
InChIInChI=1S/C33H47FN8O5/c1-22(2)26-18-35-42-27(17-28(37-30(26)42)46-24-7-5-14-40(19-24)31(44)33(34)11-12-33)36-23-9-15-39(16-10-23)32(45)47-25-20-41(21-25)29(43)8-6-13-38(3)4/h6,8,17-18,22-25,36H,5,7,9-16,19-21H2,1-4H3/b8-6+/t24-/m1/s1
InChIKeyRSOOMNBNJKSUCR-HLZSCNFSSA-N
XLogP3.07
TPSA124.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 171798627) is [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)c1cnn2c(NC3CCN(C(=O)OC4CN(C(=O)/C=C/CN(C)C)C4)CC3)cc(O[C@@H]3CCCN(C(=O)C4(F)CC4)C3)nc12.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is RSOOMNBNJKSUCR-HLZSCNFSSA-N. The full InChI is InChI=1S/C33H47FN8O5/c1-22(2)26-18-35-42-27(17-28(37-30(26)42)46-24-7-5-14-40(19-24)31(44)33(34)11-12-33)36-23-9-15-39(16-10-23)32(45)47-25-20-41(21-25)29(43)8-6-13-38(3)4/h6,8,17-18,22-25,36H,5,7,9-16,19-21H2,1-4H3/b8-6+/t24-/m1/s1.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171798627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).