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

C24H24N6O — CID 122421957

IUPACN-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CNC(C)C)cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1
InChIInChI=1S/C24H24N6O/c1-4-23(31)30-19-8-16(11-26-15(2)3)7-17(9-19)18-10-20-21(13-28-24(20)27-12-18)22-5-6-25-14-29-22/h4-10,12-15,26H,1,11H2,2-3H3,(H,27,28)(H,30,31)
InChIKeyXFJSXRAMVZDZPU-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.31
Rot. Bonds7

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

N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 122421957) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID122421957
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC NameN-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CNC(C)C)cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1
InChIInChI=1S/C24H24N6O/c1-4-23(31)30-19-8-16(11-26-15(2)3)7-17(9-19)18-10-20-21(13-28-24(20)27-12-18)22-5-6-25-14-29-22/h4-10,12-15,26H,1,11H2,2-3H3,(H,27,28)(H,30,31)
InChIKeyXFJSXRAMVZDZPU-UHFFFAOYSA-N
XLogP4.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.31
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-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455
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-[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-(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-[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-(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-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
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-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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[3-[(propan-2-ylamino)methyl]-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-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CNC(C)C)cc(-c2cnc3[nH]cc(-c4ccncn4)c3c2)c1.
What is the InChIKey of N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is XFJSXRAMVZDZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-4-23(31)30-19-8-16(11-26-15(2)3)7-17(9-19)18-10-20-21(13-28-24(20)27-12-18)22-5-6-25-14-29-22/h4-10,12-15,26H,1,11H2,2-3H3,(H,27,28)(H,30,31).
What are the key properties of N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 412.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(propan-2-ylamino)methyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).