1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide

C24H28FN5O3 — CID 59362591

IUPAC1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCCNC(=O)c2cccn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C24H28FN5O3/c1-33-21-11-14-28-24(29-21)27-13-5-3-2-4-12-26-22(31)20-10-7-15-30(23(20)32)17-18-8-6-9-19(25)16-18/h6-11,14-16H,2-5,12-13,17H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyLHDUACHIQMPALU-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.24
Rot. Bonds12

About 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide

1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362591) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide
PubChem CID59362591
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCCNC(=O)c2cccn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C24H28FN5O3/c1-33-21-11-14-28-24(29-21)27-13-5-3-2-4-12-26-22(31)20-10-7-15-30(23(20)32)17-18-8-6-9-19(25)16-18/h6-11,14-16H,2-5,12-13,17H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyLHDUACHIQMPALU-UHFFFAOYSA-N
XLogP3.24
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide (CID 59362591) is 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCCCCCNC(=O)c2cccn(Cc3cccc(F)c3)c2=O)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide?
The InChIKey is LHDUACHIQMPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-33-21-11-14-28-24(29-21)27-13-5-3-2-4-12-26-22(31)20-10-7-15-30(23(20)32)17-18-8-6-9-19(25)16-18/h6-11,14-16H,2-5,12-13,17H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hexyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).