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

C22H20N6O — CID 122421310

IUPAC(E)-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/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1
InChIInChI=1S/C22H20N6O/c1-23-20-10-19(27-13-28-20)18-12-26-22-17(18)9-16(11-25-22)15-5-3-4-14(8-15)6-7-21(29)24-2/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,23,27,28)/b7-6+
InChIKeyNOJSOMBODOYFEN-VOTSOKGWSA-N
MW384.44 g/mol
LogP3.49
Rot. Bonds5

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

(E)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421310) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is (E)-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)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421310
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name(E)-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/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1
InChIInChI=1S/C22H20N6O/c1-23-20-10-19(27-13-28-20)18-12-26-22-17(18)9-16(11-25-22)15-5-3-4-14(8-15)6-7-21(29)24-2/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,23,27,28)/b7-6+
InChIKeyNOJSOMBODOYFEN-VOTSOKGWSA-N
XLogP3.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzaldehyde
CID 122421773
(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
N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
N-benzyl-6-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
CID 11581661
(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
CID 58087277
3-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 175416952
methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
CID 134454192

Frequently Asked Questions

What is the IUPAC name of (E)-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)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421310) is (E)-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)-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)-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/c1cccc(-c2cnc3[nH]cc(-c4cc(NC)ncn4)c3c2)c1.
What is the InChIKey of (E)-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 NOJSOMBODOYFEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20N6O/c1-23-20-10-19(27-13-28-20)18-12-26-22-17(18)9-16(11-25-22)15-5-3-4-14(8-15)6-7-21(29)24-2/h3-13H,1-2H3,(H,24,29)(H,25,26)(H,23,27,28)/b7-6+.
What are the key properties of (E)-N-methyl-3-[3-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
(E)-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 384.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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 122421310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).