5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide

C23H25ClFN5O3 — CID 59362532

IUPAC5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cc(Cl)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C23H25ClFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyCLNBKAINNZIQDT-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.50
Rot. Bonds11

About 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide

5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362532) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
PubChem CID59362532
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCCCCNC(=O)c2cc(Cl)cn(Cc3cccc(F)c3)c2=O)n1
InChIInChI=1S/C23H25ClFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyCLNBKAINNZIQDT-UHFFFAOYSA-N
XLogP3.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.50
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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Related Compounds

5-Pyrimidinecarboxamide, 2-amino-4-methoxy-N-(2-(methyl(phenylmethyl)amino)ethyl)-
CID 3055415
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 23626164
1-[(3,4-difluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 59362387
1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide
CID 59362434
US10343992, Example 149
CID 122590424
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 134185439
US11033539, Cpd. No. 4-27
CID 162370202
5-Pyrimidinecarboxamide, N-(1-benzyl-4-piperidyl)-4-methoxy-2-(methylamino)-
CID 3055407
5-Pyrimidinecarboxamide, 2-amino-N-(2-(benzylethylamino)ethyl)-4-methoxy-
CID 3055414
5-Pyrimidinecarboxamide, 2-amino-N-(1-benzyl-4-piperidyl)-4-methoxy-
CID 3055418
5-Pyrimidinecarboxamide, N-(1-benzyl-4-piperidyl)-4-methoxy-
CID 3055421
5-Pyrimidinecarboxamide, 2-amino-N-((1-benzyl-2-pyrrolidinyl)methyl)-4-methoxy-
CID 3055422

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide (CID 59362532) is 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCCCCNC(=O)c2cc(Cl)cn(Cc3cccc(F)c3)c2=O)n1.
What is the InChIKey of 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
The InChIKey is CLNBKAINNZIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-33-20-8-11-28-23(29-20)27-10-4-2-3-9-26-21(31)19-13-17(24)15-30(22(19)32)14-16-6-5-7-18(25)12-16/h5-8,11-13,15H,2-4,9-10,14H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide?
5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-fluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).