1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C27H36N4O4S — CID 59540564

IUPAC1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC1(C)CCN(c2cc(OCCCS(C)(=O)=O)cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C27H36N4O4S/c1-26(2,3)24(32)21-15-28-25-23(21)30-22(16-29-25)18-12-19(31-9-8-27(4,5)17-31)14-20(13-18)35-10-7-11-36(6,33)34/h12-16H,7-11,17H2,1-6H3,(H,28,29)
InChIKeyXQKHBRYBJNICDE-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.90
Rot. Bonds8

About 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540564) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540564
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC1(C)CCN(c2cc(OCCCS(C)(=O)=O)cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
InChIInChI=1S/C27H36N4O4S/c1-26(2,3)24(32)21-15-28-25-23(21)30-22(16-29-25)18-12-19(31-9-8-27(4,5)17-31)14-20(13-18)35-10-7-11-36(6,33)34/h12-16H,7-11,17H2,1-6H3,(H,28,29)
InChIKeyXQKHBRYBJNICDE-UHFFFAOYSA-N
XLogP4.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540564) is 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC1(C)CCN(c2cc(OCCCS(C)(=O)=O)cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.
What is the InChIKey of 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XQKHBRYBJNICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-26(2,3)24(32)21-15-28-25-23(21)30-22(16-29-25)18-12-19(31-9-8-27(4,5)17-31)14-20(13-18)35-10-7-11-36(6,33)34/h12-16H,7-11,17H2,1-6H3,(H,28,29).
What are the key properties of 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 512.68 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,3-dimethylpyrrolidin-1-yl)-5-(3-methylsulfonylpropoxy)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).