1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C31H35N5O — CID 59540588

IUPAC1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(-c2cccc(N3CCCC3)c2)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C31H35N5O/c1-31(2,3)29(37)26-27(22-11-9-13-24(19-22)36-16-6-7-17-36)34-30-28(26)33-25(20-32-30)21-10-8-12-23(18-21)35-14-4-5-15-35/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34)
InChIKeyMEPDQWYCCFSIQQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP6.72
Rot. Bonds5

About 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540588) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540588
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c(-c2cccc(N3CCCC3)c2)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C31H35N5O/c1-31(2,3)29(37)26-27(22-11-9-13-24(19-22)36-16-6-7-17-36)34-30-28(26)33-25(20-32-30)21-10-8-12-23(18-21)35-14-4-5-15-35/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34)
InChIKeyMEPDQWYCCFSIQQ-UHFFFAOYSA-N
XLogP6.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540588) is 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c(-c2cccc(N3CCCC3)c2)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12.
What is the InChIKey of 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MEPDQWYCCFSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-31(2,3)29(37)26-27(22-11-9-13-24(19-22)36-16-6-7-17-36)34-30-28(26)33-25(20-32-30)21-10-8-12-23(18-21)35-14-4-5-15-35/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34).
What are the key properties of 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 493.66 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).