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

C19H23BrFN5O — CID 71456015

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1
InChIInChI=1S/C19H23BrFN5O/c20-16-12-24-19(25-15-8-3-7-14(21)11-15)26-17(16)22-9-4-10-23-18(27)13-5-1-2-6-13/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,23,27)(H2,22,24,25,26)
InChIKeyRFPGSBIVMOJECN-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.23
Rot. Bonds8

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

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide (PubChem CID 71456015) has the molecular formula C19H23BrFN5O and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide
PubChem CID71456015
Molecular FormulaC19H23BrFN5O
Molecular Weight436.33 g/mol
Exact Mass435.11
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1
InChIInChI=1S/C19H23BrFN5O/c20-16-12-24-19(25-15-8-3-7-14(21)11-15)26-17(16)22-9-4-10-23-18(27)13-5-1-2-6-13/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,23,27)(H2,22,24,25,26)
InChIKeyRFPGSBIVMOJECN-UHFFFAOYSA-N
XLogP4.23
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.23
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]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide (CID 71456015) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide?
The InChIKey is RFPGSBIVMOJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN5O/c20-16-12-24-19(25-15-8-3-7-14(21)11-15)26-17(16)22-9-4-10-23-18(27)13-5-1-2-6-13/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide has a molecular weight of 436.33 g/mol, XLogP of 4.23, 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]cyclopentanecarboxamide is sourced from PubChem (CID 71456015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).