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

C24H25N7O2 — CID 122421422

IUPACN-[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
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(=O)n1CCNC(C)C
InChIInChI=1S/C24H25N7O2/c1-4-22(32)30-21-10-16(11-23(33)31(21)8-7-26-15(2)3)17-9-18-19(13-28-24(18)27-12-17)20-5-6-25-14-29-20/h4-6,9-15,26H,1,7-8H2,2-3H3,(H,27,28)(H,30,32)
InChIKeyPXYBPOLNMKZTCK-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.97
Rot. Bonds8

About 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

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 (PubChem CID 122421422) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122421422
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(=O)n1CCNC(C)C
InChIInChI=1S/C24H25N7O2/c1-4-22(32)30-21-10-16(11-23(33)31(21)8-7-26-15(2)3)17-9-18-19(13-28-24(18)27-12-17)20-5-6-25-14-29-20/h4-6,9-15,26H,1,7-8H2,2-3H3,(H,27,28)(H,30,32)
InChIKeyPXYBPOLNMKZTCK-UHFFFAOYSA-N
XLogP2.97
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455
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-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 149184419
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
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-[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-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
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-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421655
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)cc(=O)n1CCNC(C)C.
What is the InChIKey of 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?
The InChIKey is PXYBPOLNMKZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-4-22(32)30-21-10-16(11-23(33)31(21)8-7-26-15(2)3)17-9-18-19(13-28-24(18)27-12-17)20-5-6-25-14-29-20/h4-6,9-15,26H,1,7-8H2,2-3H3,(H,27,28)(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 443.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122421422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).