2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C27H28N4O — CID 59540700

IUPAC2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(Cc1ccccc1)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C27H28N4O/c1-27(2,16-19-9-4-3-5-10-19)25(32)22-17-28-26-24(22)30-23(18-29-26)20-11-8-12-21(15-20)31-13-6-7-14-31/h3-5,8-12,15,17-18H,6-7,13-14,16H2,1-2H3,(H,28,29)
InChIKeyCMPLVAYAXKATNP-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.68
Rot. Bonds6

About 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540700) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540700
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(Cc1ccccc1)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12
InChIInChI=1S/C27H28N4O/c1-27(2,16-19-9-4-3-5-10-19)25(32)22-17-28-26-24(22)30-23(18-29-26)20-11-8-12-21(15-20)31-13-6-7-14-31/h3-5,8-12,15,17-18H,6-7,13-14,16H2,1-2H3,(H,28,29)
InChIKeyCMPLVAYAXKATNP-UHFFFAOYSA-N
XLogP5.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540700) is 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(Cc1ccccc1)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCCC4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is CMPLVAYAXKATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-27(2,16-19-9-4-3-5-10-19)25(32)22-17-28-26-24(22)30-23(18-29-26)20-11-8-12-21(15-20)31-13-6-7-14-31/h3-5,8-12,15,17-18H,6-7,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 424.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-1-[2-(3-pyrrolidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).