methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C24H27FN6O5 — CID 146483165

IUPACmethyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ccn2ncc(C(=O)Nc3cc4c(cc3N(C)C)C(=O)N(CC(F)C(C)(C)O)C4)c2n1
InChIInChI=1S/C24H27FN6O5/c1-24(2,35)19(25)12-30-11-13-8-17(18(29(3)4)9-14(13)22(30)33)28-21(32)15-10-26-31-7-6-16(23(34)36-5)27-20(15)31/h6-10,19,35H,11-12H2,1-5H3,(H,28,32)
InChIKeyXDHAYLOZXDDXKP-UHFFFAOYSA-N
MW498.52 g/mol
LogP1.90
Rot. Bonds7

About methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 146483165) has the molecular formula C24H27FN6O5 and a molecular weight of 498.52 g/mol. Its IUPAC name is methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID146483165
Molecular FormulaC24H27FN6O5
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Namemethyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ccn2ncc(C(=O)Nc3cc4c(cc3N(C)C)C(=O)N(CC(F)C(C)(C)O)C4)c2n1
InChIInChI=1S/C24H27FN6O5/c1-24(2,35)19(25)12-30-11-13-8-17(18(29(3)4)9-14(13)22(30)33)28-21(32)15-10-26-31-7-6-16(23(34)36-5)27-20(15)31/h6-10,19,35H,11-12H2,1-5H3,(H,28,32)
InChIKeyXDHAYLOZXDDXKP-UHFFFAOYSA-N
XLogP1.90
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 146483165) is methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1ccn2ncc(C(=O)Nc3cc4c(cc3N(C)C)C(=O)N(CC(F)C(C)(C)O)C4)c2n1.
What is the InChIKey of methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is XDHAYLOZXDDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O5/c1-24(2,35)19(25)12-30-11-13-8-17(18(29(3)4)9-14(13)22(30)33)28-21(32)15-10-26-31-7-6-16(23(34)36-5)27-20(15)31/h6-10,19,35H,11-12H2,1-5H3,(H,28,32).
What are the key properties of methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(dimethylamino)-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 146483165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).