N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide

C30H32FN5O5 — CID 59553499

About N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide

N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 59553499) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
• PubChem CID: 59553499
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
• SMILES: COC(CN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1)OC
• InChI: InChI=1S/C30H32FN5O5/c1-35(19-28(38-2)39-3)30-32-11-10-27(34-30)41-26-9-8-25(23-6-4-5-7-24(23)26)33-29(37)20-16-21(31)18-22(17-20)36-12-14-40-15-13-36/h4-11,16-18,28H,12-15,19H2,1-3H3,(H,33,37)
• InChIKey: PDZOLFVMSKDRSZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?

The IUPAC name of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 59553499) is N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?

The canonical SMILES for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide is COC(CN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1)OC.

What is the InChIKey of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?

The InChIKey is PDZOLFVMSKDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-35(19-28(38-2)39-3)30-32-11-10-27(34-30)41-26-9-8-25(23-6-4-5-7-24(23)26)33-29(37)20-16-21(31)18-22(17-20)36-12-14-40-15-13-36/h4-11,16-18,28H,12-15,19H2,1-3H3,(H,33,37).

What are the key properties of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?

N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 561.61 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 59553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).