3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile

C25H28N6O2 — CID 67369907

IUPAC3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2nc(-c3cccc(CN4CCN(C(=O)CC#N)CC4)c3)cnc12
InChIInChI=1S/C25H28N6O2/c1-25(2,3)23(33)19-14-28-24-22(19)27-15-20(29-24)18-6-4-5-17(13-18)16-30-9-11-31(12-10-30)21(32)7-8-26/h4-6,13-15H,7,9-12,16H2,1-3H3,(H,28,29)
InChIKeyRWQCDWNDKYUACY-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.41
Rot. Bonds5

About 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 67369907) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID67369907
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)(C)C(=O)c1c[nH]c2nc(-c3cccc(CN4CCN(C(=O)CC#N)CC4)c3)cnc12
InChIInChI=1S/C25H28N6O2/c1-25(2,3)23(33)19-14-28-24-22(19)27-15-20(29-24)18-6-4-5-17(13-18)16-30-9-11-31(12-10-30)21(32)7-8-26/h4-6,13-15H,7,9-12,16H2,1-3H3,(H,28,29)
InChIKeyRWQCDWNDKYUACY-UHFFFAOYSA-N
XLogP3.41
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
2,2-dimethyl-1-[2-[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 143853823
1-[2-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540836
N-[1-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]-2-iodopyrrolidin-3-yl]methanesulfonamide
CID 68627343
1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
CID 67371362
1-[2-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540904
1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540906
1-[2-[3-[(hexan-3-ylamino)methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 67347177
2,2-dimethyl-3-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanal
CID 87521159
3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile
CID 143853679

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile (CID 67369907) is 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile is CC(C)(C)C(=O)c1c[nH]c2nc(-c3cccc(CN4CCN(C(=O)CC#N)CC4)c3)cnc12.
What is the InChIKey of 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is RWQCDWNDKYUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-25(2,3)23(33)19-14-28-24-22(19)27-15-20(29-24)18-6-4-5-17(13-18)16-30-9-11-31(12-10-30)21(32)7-8-26/h4-6,13-15H,7,9-12,16H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile?
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 444.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67369907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).