[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone

C25H28F2N4O2 — CID 21054900

IUPAC[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone
SMILESCCCCOc1cc(Nc2ccc(CN(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-4-5-13-33-20-14-21(29-17-11-9-16(10-12-17)15-31(2)3)30-25(28)23(20)24(32)22-18(26)7-6-8-19(22)27/h6-12,14H,4-5,13,15H2,1-3H3,(H3,28,29,30)
InChIKeyWUQBPPFBYGGZJZ-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.16
Rot. Bonds10

About [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone

[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone (PubChem CID 21054900) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone
PubChem CID21054900
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone
SMILESCCCCOc1cc(Nc2ccc(CN(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-4-5-13-33-20-14-21(29-17-11-9-16(10-12-17)15-31(2)3)30-25(28)23(20)24(32)22-18(26)7-6-8-19(22)27/h6-12,14H,4-5,13,15H2,1-3H3,(H3,28,29,30)
InChIKeyWUQBPPFBYGGZJZ-UHFFFAOYSA-N
XLogP5.16
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 10
CID 5330846
3-Acyl-2,6-diaminopyridine deriv. 11
CID 5330847
3-Acyl-2,6-diaminopyridine deriv. 3f
CID 5330845
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-4-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164619655
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164612001
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164613867
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164614541
Cyclohexyl-[7-[4-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-3-fluorophenoxy]heptyl]-dimethylazanium
CID 164619687
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpyrrolidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164621373
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-2-fluorophenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164622567
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[2-fluoro-4-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164623905
Cyclohexyl-[7-[5-[3-[(3,5-difluorophenyl)carbamoyl]-7-(dimethylamino)-4-oxo-1,8-naphthyridin-1-yl]-2-methylphenoxy]heptyl]-dimethylazanium
CID 164627003

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone (CID 21054900) is [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone is CCCCOc1cc(Nc2ccc(CN(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F.
What is the InChIKey of [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone?
The InChIKey is WUQBPPFBYGGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-4-5-13-33-20-14-21(29-17-11-9-16(10-12-17)15-31(2)3)30-25(28)23(20)24(32)22-18(26)7-6-8-19(22)27/h6-12,14H,4-5,13,15H2,1-3H3,(H3,28,29,30).
What are the key properties of [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone?
[2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone has a molecular weight of 454.52 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-butoxy-6-[4-[(dimethylamino)methyl]anilino]-3-pyridinyl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 21054900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).