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

C52H58BrN9O2 — CID 87525418

IUPAC1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[6-bromo-2-(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.CC(C)(C)C(=O)c1c(Br)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C31H35N5O.C21H23BrN4O/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;1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34);6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyCVPSRVGZTCIZON-UHFFFAOYSA-N
MW921.00 g/mol
LogP11.94
Rot. Bonds8

About 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[6-bromo-2-(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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 87525418) has the molecular formula C52H58BrN9O2 and a molecular weight of 921.00 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;1-[6-bromo-2-(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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID87525418
Molecular FormulaC52H58BrN9O2
Molecular Weight921.00 g/mol
Exact Mass919.39
IUPAC Name1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[6-bromo-2-(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.CC(C)(C)C(=O)c1c(Br)[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C31H35N5O.C21H23BrN4O/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;1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34);6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyCVPSRVGZTCIZON-UHFFFAOYSA-N
XLogP11.94
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.00
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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CID 59540700
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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;1-[6-bromo-2-(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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 87525418) is 1-[2,6-bis(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[6-bromo-2-(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;1-[6-bromo-2-(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;1-[6-bromo-2-(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.CC(C)(C)C(=O)c1c(Br)[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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CVPSRVGZTCIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.C21H23BrN4O/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;1-21(2,3)18(27)16-17-20(25-19(16)22)23-12-15(24-17)13-7-6-8-14(11-13)26-9-4-5-10-26/h8-13,18-20H,4-7,14-17H2,1-3H3,(H,32,34);6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,25).
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-[6-bromo-2-(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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 921.00 g/mol, XLogP of 11.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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;1-[6-bromo-2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 87525418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).