4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid

C20H14ClFN4O2 — CID 58072815

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid
SMILESCCc1ncnc(-c2cc(F)c(C(=O)O)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H14ClFN4O2/c1-2-16-13(5-3-11-4-6-17(23)24-9-11)19(26-10-25-16)12-7-14(21)18(20(27)28)15(22)8-12/h4,6-10H,2H2,1H3,(H2,23,24)(H,27,28)
InChIKeyQAJCHVRLBNXGNW-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.57
Rot. Bonds3

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid (PubChem CID 58072815) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid
PubChem CID58072815
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid
SMILESCCc1ncnc(-c2cc(F)c(C(=O)O)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H14ClFN4O2/c1-2-16-13(5-3-11-4-6-17(23)24-9-11)19(26-10-25-16)12-7-14(21)18(20(27)28)15(22)8-12/h4,6-10H,2H2,1H3,(H2,23,24)(H,27,28)
InChIKeyQAJCHVRLBNXGNW-UHFFFAOYSA-N
XLogP3.57
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid (CID 58072815) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid is CCc1ncnc(-c2cc(F)c(C(=O)O)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid?
The InChIKey is QAJCHVRLBNXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c1-2-16-13(5-3-11-4-6-17(23)24-9-11)19(26-10-25-16)12-7-14(21)18(20(27)28)15(22)8-12/h4,6-10H,2H2,1H3,(H2,23,24)(H,27,28).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid has a molecular weight of 396.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-chloro-6-fluorobenzoic acid is sourced from PubChem (CID 58072815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).