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

C18H21BrFN5O — CID 59225251

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1
InChIInChI=1S/C18H21BrFN5O/c19-15-11-23-18(24-14-7-2-6-13(20)10-14)25-16(15)21-8-3-9-22-17(26)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9H2,(H,22,26)(H2,21,23,24,25)
InChIKeyJUSSXPRFOJRUEO-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.84
Rot. Bonds8

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

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 59225251) has the molecular formula C18H21BrFN5O and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID59225251
Molecular FormulaC18H21BrFN5O
Molecular Weight422.30 g/mol
Exact Mass421.09
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1
InChIInChI=1S/C18H21BrFN5O/c19-15-11-23-18(24-14-7-2-6-13(20)10-14)25-16(15)21-8-3-9-22-17(26)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9H2,(H,22,26)(H2,21,23,24,25)
InChIKeyJUSSXPRFOJRUEO-UHFFFAOYSA-N
XLogP3.84
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.84
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]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 59225251) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is JUSSXPRFOJRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN5O/c19-15-11-23-18(24-14-7-2-6-13(20)10-14)25-16(15)21-8-3-9-22-17(26)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 422.30 g/mol, XLogP of 3.84, 8 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]cyclobutanecarboxamide is sourced from PubChem (CID 59225251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).