4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide

C26H31N7O — CID 139415925

IUPAC4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(=O)N(C)C)cc5)CC4)nc32)C1
InChIInChI=1S/C26H31N7O/c1-28-20-14-22(15-20)33-17-19(16-27)23-8-9-24(29-25(23)33)32-12-10-31(11-13-32)21-6-4-18(5-7-21)26(34)30(2)3/h4-9,17,20,22,28H,10-15H2,1-3H3
InChIKeyIJNBUCKWRRMGDW-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.86
Rot. Bonds5

About 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide

4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide (PubChem CID 139415925) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide
PubChem CID139415925
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide
SMILESCNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(=O)N(C)C)cc5)CC4)nc32)C1
InChIInChI=1S/C26H31N7O/c1-28-20-14-22(15-20)33-17-19(16-27)23-8-9-24(29-25(23)33)32-12-10-31(11-13-32)21-6-4-18(5-7-21)26(34)30(2)3/h4-9,17,20,22,28H,10-15H2,1-3H3
InChIKeyIJNBUCKWRRMGDW-UHFFFAOYSA-N
XLogP2.86
TPSA80.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139425771
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-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
6-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 139415731
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-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415668
6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415960
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
4-[4-(6-cyanoquinolin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 146403430
4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 154673176

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide (CID 139415925) is 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide is CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(=O)N(C)C)cc5)CC4)nc32)C1.
What is the InChIKey of 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is IJNBUCKWRRMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-28-20-14-22(15-20)33-17-19(16-27)23-8-9-24(29-25(23)33)32-12-10-31(11-13-32)21-6-4-18(5-7-21)26(34)30(2)3/h4-9,17,20,22,28H,10-15H2,1-3H3.
What are the key properties of 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide?
4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 457.58 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 139415925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).