6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine

C26H28FN5O — CID 139325338

IUPAC6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
SMILESCN(C)CCCOc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F
InChIInChI=1S/C26H28FN5O/c1-32(2)13-4-14-33-25-11-7-20(16-21(25)27)24-10-8-22(28)26(31-24)30-17-18-6-9-23-19(15-18)5-3-12-29-23/h3,5-12,15-16H,4,13-14,17,28H2,1-2H3,(H,30,31)
InChIKeyJKKGZFQVKYXXKM-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.96
Rot. Bonds9

About 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine

6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine (PubChem CID 139325338) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
PubChem CID139325338
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
SMILESCN(C)CCCOc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F
InChIInChI=1S/C26H28FN5O/c1-32(2)13-4-14-33-25-11-7-20(16-21(25)27)24-10-8-22(28)26(31-24)30-17-18-6-9-23-19(15-18)5-3-12-29-23/h3,5-12,15-16H,4,13-14,17,28H2,1-2H3,(H,30,31)
InChIKeyJKKGZFQVKYXXKM-UHFFFAOYSA-N
XLogP4.96
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.96
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

6-(4-ethenyl-3-fluorophenyl)-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 155372035
6-[6-(2-methoxyethoxy)-3-pyridinyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 139321368
6-(4-ethenyl-3-methylphenyl)-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 155372052
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 123497239
4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine
CID 123177410
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 139324816
6-[N-(2-aminoethoxy)-C-methylcarbonimidoyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine
CID 123774945
2-chloro-4-N-(quinolin-6-ylmethyl)pyrimidine-4,5-diamine
CID 59627820
6-[[5-[3-fluoro-4-(2-methylpropoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670881
4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930536
N-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-4-methoxybenzenesulfinamide
CID 155149978
2-N-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-methoxypyridine-2,3-diamine
CID 130351658

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine?
The IUPAC name of 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine (CID 139325338) is 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine.
What is the SMILES notation for 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine?
The canonical SMILES for 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine is CN(C)CCCOc1ccc(-c2ccc(N)c(NCc3ccc4ncccc4c3)n2)cc1F.
What is the InChIKey of 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine?
The InChIKey is JKKGZFQVKYXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-32(2)13-4-14-33-25-11-7-20(16-21(25)27)24-10-8-22(28)26(31-24)30-17-18-6-9-23-19(15-18)5-3-12-29-23/h3,5-12,15-16H,4,13-14,17,28H2,1-2H3,(H,30,31).
What are the key properties of 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine?
6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine has a molecular weight of 445.54 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-2-N-(quinolin-6-ylmethyl)pyridine-2,3-diamine is sourced from PubChem (CID 139325338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).