6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C26H30N6O — CID 139416119

IUPAC6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(C)=O)cc5)[C@H](C)C4)nc32)C1
InChIInChI=1S/C26H30N6O/c1-17-15-30(10-11-31(17)22-6-4-19(5-7-22)18(2)33)25-9-8-24-20(14-27)16-32(26(24)29-25)23-12-21(13-23)28-3/h4-9,16-17,21,23,28H,10-13,15H2,1-3H3/t17-,21?,23?/m1/s1
InChIKeyUFJYNBMGKKCPGV-OXYBSBDGSA-N
MW442.57 g/mol
LogP3.75
Rot. Bonds5

About 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139416119) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID139416119
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(C)=O)cc5)[C@H](C)C4)nc32)C1
InChIInChI=1S/C26H30N6O/c1-17-15-30(10-11-31(17)22-6-4-19(5-7-22)18(2)33)25-9-8-24-20(14-27)16-32(26(24)29-25)23-12-21(13-23)28-3/h4-9,16-17,21,23,28H,10-13,15H2,1-3H3/t17-,21?,23?/m1/s1
InChIKeyUFJYNBMGKKCPGV-OXYBSBDGSA-N
XLogP3.75
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415960
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-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415668
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-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 139415731
1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415664
6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139425696
1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415970
N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 139410928
1-[4-[4-[3-(2-methylpyrimidin-5-yl)-1-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]ethanone
CID 155427910

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139416119) is 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(C)=O)cc5)[C@H](C)C4)nc32)C1.
What is the InChIKey of 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is UFJYNBMGKKCPGV-OXYBSBDGSA-N. The full InChI is InChI=1S/C26H30N6O/c1-17-15-30(10-11-31(17)22-6-4-19(5-7-22)18(2)33)25-9-8-24-20(14-27)16-32(26(24)29-25)23-12-21(13-23)28-3/h4-9,16-17,21,23,28H,10-13,15H2,1-3H3/t17-,21?,23?/m1/s1.
What are the key properties of 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139416119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).