N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide

C22H23BrFN5O — CID 71463176

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIInChI=1S/C22H23BrFN5O/c23-19-15-27-22(28-18-9-4-8-17(24)14-18)29-21(19)26-13-5-12-25-20(30)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-13H2,(H,25,30)(H2,26,27,28,29)
InChIKeyRQFQXOMCCZAIFX-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.67
Rot. Bonds10

About N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide (PubChem CID 71463176) has the molecular formula C22H23BrFN5O and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide
PubChem CID71463176
Molecular FormulaC22H23BrFN5O
Molecular Weight472.36 g/mol
Exact Mass471.11
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIInChI=1S/C22H23BrFN5O/c23-19-15-27-22(28-18-9-4-8-17(24)14-18)29-21(19)26-13-5-12-25-20(30)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-13H2,(H,25,30)(H2,26,27,28,29)
InChIKeyRQFQXOMCCZAIFX-UHFFFAOYSA-N
XLogP4.67
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide (CID 71463176) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide?
The InChIKey is RQFQXOMCCZAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5O/c23-19-15-27-22(28-18-9-4-8-17(24)14-18)29-21(19)26-13-5-12-25-20(30)11-10-16-6-2-1-3-7-16/h1-4,6-9,14-15H,5,10-13H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide has a molecular weight of 472.36 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide is sourced from PubChem (CID 71463176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).