1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide

C21H26BrFN6O2 — CID 71459725

IUPAC1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1
InChIInChI=1S/C21H26BrFN6O2/c1-14(30)29-10-6-15(7-11-29)20(31)25-9-3-8-24-19-18(22)13-26-21(28-19)27-17-5-2-4-16(23)12-17/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,25,31)(H2,24,26,27,28)
InChIKeyBMGILHOSVYBYGA-UHFFFAOYSA-N
MW493.38 g/mol
LogP3.30
Rot. Bonds8

About 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide

1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide (PubChem CID 71459725) has the molecular formula C21H26BrFN6O2 and a molecular weight of 493.38 g/mol. Its IUPAC name is 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide
PubChem CID71459725
Molecular FormulaC21H26BrFN6O2
Molecular Weight493.38 g/mol
Exact Mass492.13
IUPAC Name1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1
InChIInChI=1S/C21H26BrFN6O2/c1-14(30)29-10-6-15(7-11-29)20(31)25-9-3-8-24-19-18(22)13-26-21(28-19)27-17-5-2-4-16(23)12-17/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,25,31)(H2,24,26,27,28)
InChIKeyBMGILHOSVYBYGA-UHFFFAOYSA-N
XLogP3.30
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

BX-320
CID 657138
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
Pyrido-[2,3-d]-pyrimidin-7-one 35
CID 5330278
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 44
CID 5330230
8-ethyl-2-(4-fluorophenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330206
8-ethyl-2-(3-fluorophenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330207
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (2-ethyl-phenyl)-amide
CID 3221260
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 44231127
1-(4-Fluorophenyl)-3-propan-2-yl-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 44412901
1-(4-Fluorophenyl)-1-(2-isopropylamino-pyrimidin-4-yl)-3-pyridin-4-ylmethyl-urea
CID 44413030
1-[4-[3-(Dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
CID 46907704

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide (CID 71459725) is 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1.
What is the InChIKey of 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide?
The InChIKey is BMGILHOSVYBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN6O2/c1-14(30)29-10-6-15(7-11-29)20(31)25-9-3-8-24-19-18(22)13-26-21(28-19)27-17-5-2-4-16(23)12-17/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,25,31)(H2,24,26,27,28).
What are the key properties of 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide?
1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide has a molecular weight of 493.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 71459725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).