(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C23H19N7O — CID 122421290

IUPAC(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1
InChIInChI=1S/C23H19N7O/c1-25-21-9-20(29-13-30-21)19-12-28-22-18(19)8-17(11-27-22)15-5-3-4-14(6-15)7-16(10-24)23(31)26-2/h3-9,11-13H,1-2H3,(H,26,31)(H,27,28)(H,25,29,30)/b16-7+
InChIKeyAUYVYSWWJIMRPP-FRKPEAEDSA-N
MW409.45 g/mol
LogP3.38
Rot. Bonds5

About (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421290) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421290
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1
InChIInChI=1S/C23H19N7O/c1-25-21-9-20(29-13-30-21)19-12-28-22-18(19)8-17(11-27-22)15-5-3-4-14(6-15)7-16(10-24)23(31)26-2/h3-9,11-13H,1-2H3,(H,26,31)(H,27,28)(H,25,29,30)/b16-7+
InChIKeyAUYVYSWWJIMRPP-FRKPEAEDSA-N
XLogP3.38
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421617
(E)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421310
(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421692
(E)-2-cyano-3-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421313
2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
CID 67207648
N-[3-[3-[2-methyl-6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421842
(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)-3-[3-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-methylprop-2-enamide
CID 122421964
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 122421773
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
N-benzyl-6-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
CID 11581661
3-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 175416952

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421290) is (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is CNC(=O)/C(C#N)=C/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1.
What is the InChIKey of (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is AUYVYSWWJIMRPP-FRKPEAEDSA-N. The full InChI is InChI=1S/C23H19N7O/c1-25-21-9-20(29-13-30-21)19-12-28-22-18(19)8-17(11-27-22)15-5-3-4-14(6-15)7-16(10-24)23(31)26-2/h3-9,11-13H,1-2H3,(H,26,31)(H,27,28)(H,25,29,30)/b16-7+.
What are the key properties of (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
(E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 409.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).