N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide

C21H18N6O — CID 122421618

IUPACN-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccnc(NC)c4)c3c2)c1
InChIInChI=1S/C21H18N6O/c1-3-20(28)27-16-6-14(9-23-11-16)15-7-17-18(12-26-21(17)25-10-15)13-4-5-24-19(8-13)22-2/h3-12H,1H2,2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyWCHOGXMZVSBOGD-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.85
Rot. Bonds5

About N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide

N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 122421618) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
PubChem CID122421618
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC NameN-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccnc(NC)c4)c3c2)c1
InChIInChI=1S/C21H18N6O/c1-3-20(28)27-16-6-14(9-23-11-16)15-7-17-18(12-26-21(17)25-10-15)13-4-5-24-19(8-13)22-2/h3-12H,1H2,2H3,(H,22,24)(H,25,26)(H,27,28)
InChIKeyWCHOGXMZVSBOGD-UHFFFAOYSA-N
XLogP3.85
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.85
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

N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421655
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-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 135253623
N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 122421633
N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]prop-2-enamide
CID 122421946
N-methyl-N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421455
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 135258327
N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide
CID 122421803
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-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 135237789

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide (CID 122421618) is N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(-c2cnc3[nH]cc(-c4ccnc(NC)c4)c3c2)c1.
What is the InChIKey of N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is WCHOGXMZVSBOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-3-20(28)27-16-6-14(9-23-11-16)15-7-17-18(12-26-21(17)25-10-15)13-4-5-24-19(8-13)22-2/h3-12H,1H2,2H3,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide?
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 370.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122421618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).