4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide

C21H18FN5O2 — CID 58073024

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24)
InChIKeyXNROJVKOPNURFQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.68
Rot. Bonds3

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide (PubChem CID 58073024) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
PubChem CID58073024
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24)
InChIKeyXNROJVKOPNURFQ-UHFFFAOYSA-N
XLogP2.68
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58072858
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]propan-1-one
CID 58072702
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 58072608
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 58072953
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-N,N-diethylbenzamide
CID 58072904
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 58072874
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 58072834
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 76687271
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58072617
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58072613
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58073075

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide (CID 58073024) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The InChIKey is XNROJVKOPNURFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide has a molecular weight of 391.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide is sourced from PubChem (CID 58073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).