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

C22H19N5O — CID 149184419

IUPACN-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(CC)n4)c3c2)c1
InChIInChI=1S/C22H19N5O/c1-3-20-23-9-8-19(27-20)18-13-25-22-17(18)11-15(12-24-22)14-6-5-7-16(10-14)26-21(28)4-2/h4-13H,2-3H2,1H3,(H,24,25)(H,26,28)
InChIKeyXBPBQPRGYKDZSM-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.37
Rot. Bonds5

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

N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 149184419) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID149184419
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC NameN-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(CC)n4)c3c2)c1
InChIInChI=1S/C22H19N5O/c1-3-20-23-9-8-19(27-20)18-13-25-22-17(18)11-15(12-24-22)14-6-5-7-16(10-14)26-21(28)4-2/h4-13H,2-3H2,1H3,(H,24,25)(H,26,28)
InChIKeyXBPBQPRGYKDZSM-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.37
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-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 135253623
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-(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-(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-[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 145127928
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
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-(2-methyl-6-propan-2-yl-3-pyridinyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421469
N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
CID 122421944
N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421957
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-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 149184419) is N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(CC)n4)c3c2)c1.
What is the InChIKey of N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is XBPBQPRGYKDZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-3-20-23-9-8-19(27-20)18-13-25-22-17(18)11-15(12-24-22)14-6-5-7-16(10-14)26-21(28)4-2/h4-13H,2-3H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 369.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 149184419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).