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

C24H23N7O — CID 122421551

IUPACN-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(N2CCC(N)C2)c1
InChIInChI=1S/C24H23N7O/c1-2-23(32)30-18-7-15(8-19(10-18)31-6-4-17(25)13-31)16-9-20-21(12-28-24(20)27-11-16)22-3-5-26-14-29-22/h2-3,5,7-12,14,17H,1,4,6,13,25H2,(H,27,28)(H,30,32)
InChIKeyJQILYAHFBRALCE-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.35
Rot. Bonds5

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

N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 122421551) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID122421551
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC NameN-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(N2CCC(N)C2)c1
InChIInChI=1S/C24H23N7O/c1-2-23(32)30-18-7-15(8-19(10-18)31-6-4-17(25)13-31)16-9-20-21(12-28-24(20)27-11-16)22-3-5-26-14-29-22/h2-3,5,7-12,14,17H,1,4,6,13,25H2,(H,27,28)(H,30,32)
InChIKeyJQILYAHFBRALCE-UHFFFAOYSA-N
XLogP3.35
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455
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-[6-oxo-1-[2-(propan-2-ylamino)ethyl]-4-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]prop-2-enamide
CID 122421422
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-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
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-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
N-[2-oxo-1-[2-(propan-2-ylamino)ethyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 122421528
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-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 122421633
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(N2CCC(N)C2)c1.
What is the InChIKey of N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is JQILYAHFBRALCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-2-23(32)30-18-7-15(8-19(10-18)31-6-4-17(25)13-31)16-9-20-21(12-28-24(20)27-11-16)22-3-5-26-14-29-22/h2-3,5,7-12,14,17H,1,4,6,13,25H2,(H,27,28)(H,30,32).
What are the key properties of N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 425.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).