2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C24H23ClF4N6O4 — CID 117078854

About 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117078854) has the molecular formula C24H23ClF4N6O4 and a molecular weight of 570.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117078854
• Molecular Formula: C24H23ClF4N6O4
• Molecular Weight: 570.93 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22ClFN6O2.C2HF3O2/c1-25-21(31)15-4-2-3-5-18(15)28-20-16(23)13-26-22(29-20)27-14-6-7-19(17(24)12-14)30-8-10-32-11-9-30;3-2(4,5)1(6)7/h2-7,12-13H,8-11H2,1H3,(H,25,31)(H2,26,27,28,29);(H,6,7)
• InChIKey: AGWRNXAXKYMVTF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.93
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117078854) is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is AGWRNXAXKYMVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2.C2HF3O2/c1-25-21(31)15-4-2-3-5-18(15)28-20-16(23)13-26-22(29-20)27-14-6-7-19(17(24)12-14)30-8-10-32-11-9-30;3-2(4,5)1(6)7/h2-7,12-13H,8-11H2,1H3,(H,25,31)(H2,26,27,28,29);(H,6,7).

What are the key properties of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).