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

C24H31N5O2 — CID 159059218

IUPAC1-[(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
SMILESC=C(C)COc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H]
InChIInChI=1S/C24H29N5O2.H2/c1-15(2)14-31-19-9-20-21(11-26-24(20)25-10-19)22-7-6-8-23(27-22)28-12-16(3)29(18(5)30)17(4)13-28;/h6-11,16-17H,1,12-14H2,2-5H3,(H,25,26);1H/t16-,17+;
InChIKeyJYGCCGCPKVHJTM-OKZTUQRJSA-N
MW421.55 g/mol
LogP4.27
Rot. Bonds5

About 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

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 (PubChem CID 159059218) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159059218
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[(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
SMILESC=C(C)COc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H]
InChIInChI=1S/C24H29N5O2.H2/c1-15(2)14-31-19-9-20-21(11-26-24(20)25-10-19)22-7-6-8-23(27-22)28-12-16(3)29(18(5)30)17(4)13-28;/h6-11,16-17H,1,12-14H2,2-5H3,(H,25,26);1H/t16-,17+;
InChIKeyJYGCCGCPKVHJTM-OKZTUQRJSA-N
XLogP4.27
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
(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
N-methyl-3-(6-morpholin-4-yl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 134292871
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
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-[(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
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-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
CID 148596599
[3-[6-[3-[tert-butyl(dimethyl)silyl]oxyoxetan-3-yl]-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]urea
CID 150636162
1-[(2R,6R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 137029449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)COc1cnc2[nH]cc(-c3cccc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)n3)c2c1.[H][H].
What is the InChIKey of 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?
The InChIKey is JYGCCGCPKVHJTM-OKZTUQRJSA-N. The full InChI is InChI=1S/C24H29N5O2.H2/c1-15(2)14-31-19-9-20-21(11-26-24(20)25-10-19)22-7-6-8-23(27-22)28-12-16(3)29(18(5)30)17(4)13-28;/h6-11,16-17H,1,12-14H2,2-5H3,(H,25,26);1H/t16-,17+;.
What are the key properties of 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?
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 has a molecular weight of 421.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159059218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).