(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

C23H29ClN6O2 — CID 158106487

IUPAC(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
SMILESCC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)/C=C/Cl)cc34)n2)C[C@@H]1C.[H][H].[H][H]
InChIInChI=1S/C23H25ClN6O2.2H2/c1-14-12-29(13-15(2)30(14)16(3)31)21-6-4-5-20(28-21)19-11-26-23-18(19)9-17(10-25-23)27-22(32)7-8-24;;/h4-11,14-15H,12-13H2,1-3H3,(H,25,26)(H,27,32);2*1H/b8-7+;;/t14-,15+;;
InChIKeyFPXBCDXEZKJNOP-XDKQRYDWSA-N
MW456.98 g/mol
LogP4.25
Rot. Bonds4

About (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

(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 (PubChem CID 158106487) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158106487
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name(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
SMILESCC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)/C=C/Cl)cc34)n2)C[C@@H]1C.[H][H].[H][H]
InChIInChI=1S/C23H25ClN6O2.2H2/c1-14-12-29(13-15(2)30(14)16(3)31)21-6-4-5-20(28-21)19-11-26-23-18(19)9-17(10-25-23)27-22(32)7-8-24;;/h4-11,14-15H,12-13H2,1-3H3,(H,25,26)(H,27,32);2*1H/b8-7+;;/t14-,15+;;
InChIKeyFPXBCDXEZKJNOP-XDKQRYDWSA-N
XLogP4.25
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
1-[(2R,6S)-2,6-dimethyl-4-[2-methyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 143117611
N-[(2S)-1-[[6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-methylamino]propan-2-yl]-N-propan-2-ylacetamide
CID 67743643
N-[3-[3-[2-methyl-6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421842
[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
CID 122553730
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(NC(=O)/C=C/Cl)cc34)n2)C[C@@H]1C.[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is FPXBCDXEZKJNOP-XDKQRYDWSA-N. The full InChI is InChI=1S/C23H25ClN6O2.2H2/c1-14-12-29(13-15(2)30(14)16(3)31)21-6-4-5-20(28-21)19-11-26-23-18(19)9-17(10-25-23)27-22(32)7-8-24;;/h4-11,14-15H,12-13H2,1-3H3,(H,25,26)(H,27,32);2*1H/b8-7+;;/t14-,15+;;.
What are the key properties of (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?
(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 has a molecular weight of 456.98 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158106487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).