5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide

C23H23FN6O — CID 58513217

IUPAC5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1cc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)ccc1F
InChIInChI=1S/C23H23FN6O/c1-4-30(5-2)22(31)18-12-16(8-10-19(18)24)21-17(14(3)28-23(26)29-21)9-6-15-7-11-20(25)27-13-15/h7-8,10-13H,4-5H2,1-3H3,(H2,25,27)(H2,26,28,29)
InChIKeyLFCUFYLJUGYOFF-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.03
Rot. Bonds4

About 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide (PubChem CID 58513217) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
PubChem CID58513217
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1cc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)ccc1F
InChIInChI=1S/C23H23FN6O/c1-4-30(5-2)22(31)18-12-16(8-10-19(18)24)21-17(14(3)28-23(26)29-21)9-6-15-7-11-20(25)27-13-15/h7-8,10-13H,4-5H2,1-3H3,(H2,25,27)(H2,26,28,29)
InChIKeyLFCUFYLJUGYOFF-UHFFFAOYSA-N
XLogP3.03
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide with MolForge

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Related Compounds

5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
CID 58235286
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
CID 58072904
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 121486584
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
CID 58235215
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
CID 58073024
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 121486587
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 58513551
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide?
The IUPAC name of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide (CID 58513217) is 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide.
What is the SMILES notation for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide?
The canonical SMILES for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide is CCN(CC)C(=O)c1cc(-c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)ccc1F.
What is the InChIKey of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide?
The InChIKey is LFCUFYLJUGYOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-4-30(5-2)22(31)18-12-16(8-10-19(18)24)21-17(14(3)28-23(26)29-21)9-6-15-7-11-20(25)27-13-15/h7-8,10-13H,4-5H2,1-3H3,(H2,25,27)(H2,26,28,29).
What are the key properties of 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide?
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide has a molecular weight of 418.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide is sourced from PubChem (CID 58513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).