N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen

C23H28N6O2 — CID 158245661

IUPACN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H]
InChIInChI=1S/C23H26N6O2.H2/c1-5-22(31)26-17-9-18-19(11-25-23(18)24-10-17)20-7-6-8-21(27-20)28-12-14(2)29(16(4)30)15(3)13-28;/h5-11,14-15H,1,12-13H2,2-4H3,(H,24,25)(H,26,31);1H/t14-,15+;
InChIKeyGGBWSCBNBQSPHV-KBGJBQQCSA-N
MW420.52 g/mol
LogP3.44
Rot. Bonds4

About N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen

N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen (PubChem CID 158245661) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
PubChem CID158245661
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H]
InChIInChI=1S/C23H26N6O2.H2/c1-5-22(31)26-17-9-18-19(11-25-23(18)24-10-17)20-7-6-8-21(27-20)28-12-14(2)29(16(4)30)15(3)13-28;/h5-11,14-15H,1,12-13H2,2-4H3,(H,24,25)(H,26,31);1H/t14-,15+;
InChIKeyGGBWSCBNBQSPHV-KBGJBQQCSA-N
XLogP3.44
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen with MolForge

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Related Compounds

(E)-N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-chloroprop-2-enamide;molecular hydrogen
CID 158106487
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen
CID 159097299
1-[(2S,6R)-2,6-dimethyl-4-[6-[5-(2-methylprop-2-enoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone;molecular hydrogen
CID 159059218
4,5-dimethyl-N-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
CID 76683929
N-methyl-3-(6-morpholin-4-yl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 134292871
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
N-[3-[3-[2-methyl-6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421842
1-[(2S)-4-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]ethanone
CID 67743253
N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421551
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide
CID 118641603

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The IUPAC name of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen (CID 158245661) is N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen.
What is the SMILES notation for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The canonical SMILES for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen is C=CC(=O)Nc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H].
What is the InChIKey of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
The InChIKey is GGBWSCBNBQSPHV-KBGJBQQCSA-N. The full InChI is InChI=1S/C23H26N6O2.H2/c1-5-22(31)26-17-9-18-19(11-25-23(18)24-10-17)20-7-6-8-21(27-20)28-12-14(2)29(16(4)30)15(3)13-28;/h5-11,14-15H,1,12-13H2,2-4H3,(H,24,25)(H,26,31);1H/t14-,15+;.
What are the key properties of N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen?
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen has a molecular weight of 420.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 158245661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).