(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide

C26H28N6O2 — CID 148773137

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)ncn1
InChIInChI=1S/C26H28N6O2/c1-5-19-13-24(30-16-29-19)23-15-28-26-22(23)11-18(14-27-26)17-9-20(12-21(10-17)34-4)31-25(33)7-6-8-32(2)3/h6-7,9-16H,5,8H2,1-4H3,(H,27,28)(H,31,33)/b7-6+
InChIKeyOIURAUNFMCNDLY-VOTSOKGWSA-N
MW456.55 g/mol
LogP4.31
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (PubChem CID 148773137) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
PubChem CID148773137
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
SMILESCCc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)ncn1
InChIInChI=1S/C26H28N6O2/c1-5-19-13-24(30-16-29-19)23-15-28-26-22(23)11-18(14-27-26)17-9-20(12-21(10-17)34-4)31-25(33)7-6-8-32(2)3/h6-7,9-16H,5,8H2,1-4H3,(H,27,28)(H,31,33)/b7-6+
InChIKeyOIURAUNFMCNDLY-VOTSOKGWSA-N
XLogP4.31
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 122421589
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide
CID 135238547
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 135238352
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide
CID 159746752
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide
CID 135253578
[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
CID 122553730
(E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide
CID 122421498
(E)-4-(dimethylamino)-N-[5-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 122421593
[5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237488
[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135237843

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (CID 148773137) is (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is CCc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)ncn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The InChIKey is OIURAUNFMCNDLY-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-5-19-13-24(30-16-29-19)23-15-28-26-22(23)11-18(14-27-26)17-9-20(12-21(10-17)34-4)31-25(33)7-6-8-32(2)3/h6-7,9-16H,5,8H2,1-4H3,(H,27,28)(H,31,33)/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 148773137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).