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

C17H21BrFN5O2 — CID 71463178

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIInChI=1S/C17H21BrFN5O2/c1-26-9-6-15(25)20-7-3-8-21-16-14(18)11-22-17(24-16)23-13-5-2-4-12(19)10-13/h2,4-5,10-11H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24)
InChIKeyFMWYXEZJQFBDRW-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.08
Rot. Bonds10

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

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide (PubChem CID 71463178) has the molecular formula C17H21BrFN5O2 and a molecular weight of 426.29 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide
PubChem CID71463178
Molecular FormulaC17H21BrFN5O2
Molecular Weight426.29 g/mol
Exact Mass425.09
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIInChI=1S/C17H21BrFN5O2/c1-26-9-6-15(25)20-7-3-8-21-16-14(18)11-22-17(24-16)23-13-5-2-4-12(19)10-13/h2,4-5,10-11H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24)
InChIKeyFMWYXEZJQFBDRW-UHFFFAOYSA-N
XLogP3.08
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxypropanamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide (CID 71463178) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide is COCCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide?
The InChIKey is FMWYXEZJQFBDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN5O2/c1-26-9-6-15(25)20-7-3-8-21-16-14(18)11-22-17(24-16)23-13-5-2-4-12(19)10-13/h2,4-5,10-11H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide has a molecular weight of 426.29 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxypropanamide is sourced from PubChem (CID 71463178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).