4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane

C25H22ClFN4O3 — CID 143652621

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1OCc1ccccc1
InChIInChI=1S/C23H16ClFN4O3.C2H6/c24-15-6-7-18(25)16(10-15)21-27-12-20(32-13-14-4-2-1-3-5-14)22(29-21)28-19-8-9-26-11-17(19)23(30)31;1-2/h1-12H,13H2,(H,30,31)(H,26,27,28,29);1-2H3
InChIKeyNCSPZFRBLHUVAR-UHFFFAOYSA-N
MW480.93 g/mol
LogP6.38
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane

4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 143652621) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID143652621
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.O=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1OCc1ccccc1
InChIInChI=1S/C23H16ClFN4O3.C2H6/c24-15-6-7-18(25)16(10-15)21-27-12-20(32-13-14-4-2-1-3-5-14)22(29-21)28-19-8-9-26-11-17(19)23(30)31;1-2/h1-12H,13H2,(H,30,31)(H,26,27,28,29);1-2H3
InChIKeyNCSPZFRBLHUVAR-UHFFFAOYSA-N
XLogP6.38
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane (CID 143652621) is 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane is CC.O=C(O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1OCc1ccccc1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is NCSPZFRBLHUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3.C2H6/c24-15-6-7-18(25)16(10-15)21-27-12-20(32-13-14-4-2-1-3-5-14)22(29-21)28-19-8-9-26-11-17(19)23(30)31;1-2/h1-12H,13H2,(H,30,31)(H,26,27,28,29);1-2H3.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 480.93 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-phenylmethoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 143652621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).