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

C23H21N5O — CID 122421455

IUPACN-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1
InChIInChI=1S/C23H21N5O/c1-4-22(29)28(3)19-7-5-6-15(9-19)16-10-20-21(14-27-23(20)26-12-16)17-8-18(24-2)13-25-11-17/h4-14,24H,1H2,2-3H3,(H,26,27)
InChIKeyVFYIIFHBOCXNRL-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.48
Rot. Bonds5

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

N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421455) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421455
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC NameN-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1
InChIInChI=1S/C23H21N5O/c1-4-22(29)28(3)19-7-5-6-15(9-19)16-10-20-21(14-27-23(20)26-12-16)17-8-18(24-2)13-25-11-17/h4-14,24H,1H2,2-3H3,(H,26,27)
InChIKeyVFYIIFHBOCXNRL-UHFFFAOYSA-N
XLogP4.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
(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-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-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 135253623
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
N-[3-[3-(1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421544
N-[3-[3-[2-methyl-6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421842
N-[3-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylprop-2-enamide
CID 135237851
N-(4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421656
(E)-4-(dimethylamino)-N-methyl-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 135253599
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421455) is N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)N(C)c1cccc(-c2cnc3[nH]cc(-c4cncc(NC)c4)c3c2)c1.
What is the InChIKey of N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is VFYIIFHBOCXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-4-22(29)28(3)19-7-5-6-15(9-19)16-10-20-21(14-27-23(20)26-12-16)17-8-18(24-2)13-25-11-17/h4-14,24H,1H2,2-3H3,(H,26,27).
What are the key properties of N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 383.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).