6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C24H33N7O — CID 139415668

IUPAC6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc32)C1
InChIInChI=1S/C24H33N7O/c1-17(32)28-7-5-20(6-8-28)29-9-11-30(12-10-29)23-4-3-22-18(15-25)16-31(24(22)27-23)21-13-19(14-21)26-2/h3-4,16,19-21,26H,5-14H2,1-2H3
InChIKeyBUXXLEPPLKTBSF-UHFFFAOYSA-N
MW435.58 g/mol
LogP1.96
Rot. Bonds4

About 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415668) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID139415668
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc32)C1
InChIInChI=1S/C24H33N7O/c1-17(32)28-7-5-20(6-8-28)29-9-11-30(12-10-29)23-4-3-22-18(15-25)16-31(24(22)27-23)21-13-19(14-21)26-2/h3-4,16,19-21,26H,5-14H2,1-2H3
InChIKeyBUXXLEPPLKTBSF-UHFFFAOYSA-N
XLogP1.96
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415664
6-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 139415731
4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide
CID 139415925
6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415735
6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139416119
4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid
CID 139415665
6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139425771
6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415960
6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139425696
N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 139410928
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415668) is 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc32)C1.
What is the InChIKey of 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is BUXXLEPPLKTBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-17(32)28-7-5-20(6-8-28)29-9-11-30(12-10-29)23-4-3-22-18(15-25)16-31(24(22)27-23)21-13-19(14-21)26-2/h3-4,16,19-21,26H,5-14H2,1-2H3.
What are the key properties of 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 435.58 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).