N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide

C27H28N6O2 — CID 162187338

IUPACN-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(CC)c4)c3c2)cc(N2CCC[C@@H](O)C2)n1
InChIInChI=1S/C27H28N6O2/c1-3-20-10-17(7-8-28-20)23-15-30-27-22(23)11-19(14-29-27)18-12-24(32-26(35)4-2)31-25(13-18)33-9-5-6-21(34)16-33/h4,7-8,10-15,21,34H,2-3,5-6,9,16H2,1H3,(H,29,30)(H,31,32,35)/t21-/m1/s1
InChIKeyZPVHPQFLEOOKDT-OAQYLSRUSA-N
MW468.56 g/mol
LogP4.33
Rot. Bonds6

About N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide

N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 162187338) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide
PubChem CID162187338
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(CC)c4)c3c2)cc(N2CCC[C@@H](O)C2)n1
InChIInChI=1S/C27H28N6O2/c1-3-20-10-17(7-8-28-20)23-15-30-27-22(23)11-19(14-29-27)18-12-24(32-26(35)4-2)31-25(13-18)33-9-5-6-21(34)16-33/h4,7-8,10-15,21,34H,2-3,5-6,9,16H2,1H3,(H,29,30)(H,31,32,35)/t21-/m1/s1
InChIKeyZPVHPQFLEOOKDT-OAQYLSRUSA-N
XLogP4.33
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

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-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide
CID 122421803
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-[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-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 122421633
N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide
CID 122421395
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421551
N-[3-[3-[2-(2-cyclopropylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421760
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-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide
CID 122421378
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
CID 148596599

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide (CID 162187338) is N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(CC)c4)c3c2)cc(N2CCC[C@@H](O)C2)n1.
What is the InChIKey of N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is ZPVHPQFLEOOKDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-20-10-17(7-8-28-20)23-15-30-27-22(23)11-19(14-29-27)18-12-24(32-26(35)4-2)31-25(13-18)33-9-5-6-21(34)16-33/h4,7-8,10-15,21,34H,2-3,5-6,9,16H2,1H3,(H,29,30)(H,31,32,35)/t21-/m1/s1.
What are the key properties of N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide?
N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 162187338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).