5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H24ClFN6O4 — CID 59354715

About 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354715) has the molecular formula C23H24ClFN6O4 and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59354715
• Molecular Formula: C23H24ClFN6O4
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
• InChI: InChI=1S/C23H24ClFN6O4/c1-23(2,3)35-22(34)28-7-6-27-19-16(13-8-14(20(32)33)11-26-10-13)12-29-21(31-19)30-15-4-5-18(25)17(24)9-15/h4-5,8-12H,6-7H2,1-3H3,(H,28,34)(H,32,33)(H2,27,29,30,31)
• InChIKey: PEDQCHWNIFVCTO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354715) is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is PEDQCHWNIFVCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O4/c1-23(2,3)35-22(34)28-7-6-27-19-16(13-8-14(20(32)33)11-26-10-13)12-29-21(31-19)30-15-4-5-18(25)17(24)9-15/h4-5,8-12H,6-7H2,1-3H3,(H,28,34)(H,32,33)(H2,27,29,30,31).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).