2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide

C22H22ClFN6O3 — CID 172553198

About 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide (PubChem CID 172553198) has the molecular formula C22H22ClFN6O3 and a molecular weight of 472.91 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
• PubChem CID: 172553198
• Molecular Formula: C22H22ClFN6O3
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.14
• IUPAC Name: 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
• SMILES: CONC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl
• InChI: InChI=1S/C22H22ClFN6O3/c1-32-29-21(31)15-4-2-3-5-18(15)27-20-16(23)13-25-22(28-20)26-14-6-7-19(17(24)12-14)30-8-10-33-11-9-30/h2-7,12-13H,8-11H2,1H3,(H,29,31)(H2,25,26,27,28)
• InChIKey: HUZDWWKYXQRNNS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxybenzamide?

The IUPAC name of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide (CID 172553198) is 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide.

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

The canonical SMILES for 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide is CONC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide?

The InChIKey is HUZDWWKYXQRNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c1-32-29-21(31)15-4-2-3-5-18(15)27-20-16(23)13-25-22(28-20)26-14-6-7-19(17(24)12-14)30-8-10-33-11-9-30/h2-7,12-13H,8-11H2,1H3,(H,29,31)(H2,25,26,27,28).

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

2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide has a molecular weight of 472.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 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-methoxybenzamide is sourced from PubChem (CID 172553198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).