3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide

C43H51N6O7P — CID 122653067

About 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide

3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 122653067) has the molecular formula C43H51N6O7P and a molecular weight of 794.89 g/mol. Its IUPAC name is 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 122653067
• Molecular Formula: C43H51N6O7P
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.36
• IUPAC Name: 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide
• SMILES: CNC(=O)c1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(P(C)(C)=O)c4OC)c4ccccc34)ccn2)cc(OCCN2CCOCC2)c1
• InChI: InChI=1S/C43H51N6O7P/c1-43(2,3)29-24-36(40(53-5)38(25-29)57(6,7)52)49(42(44)51)35-12-13-37(34-11-9-8-10-33(34)35)56-31-14-15-46-39(27-31)47-30-22-28(41(50)45-4)23-32(26-30)55-21-18-48-16-19-54-20-17-48/h8-15,22-27H,16-21H2,1-7H3,(H2,44,51)(H,45,50)(H,46,47)
• InChIKey: GVGMCLMWIGJEOD-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 157.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide (CID 122653067) is 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide.

What is the SMILES notation for 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide?

The canonical SMILES for 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide is CNC(=O)c1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(P(C)(C)=O)c4OC)c4ccccc34)ccn2)cc(OCCN2CCOCC2)c1.

What is the InChIKey of 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide?

The InChIKey is GVGMCLMWIGJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N6O7P/c1-43(2,3)29-24-36(40(53-5)38(25-29)57(6,7)52)49(42(44)51)35-12-13-37(34-11-9-8-10-33(34)35)56-31-14-15-46-39(27-31)47-30-22-28(41(50)45-4)23-32(26-30)55-21-18-48-16-19-54-20-17-48/h8-15,22-27H,16-21H2,1-7H3,(H2,44,51)(H,45,50)(H,46,47).

What are the key properties of 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide?

3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 794.89 g/mol, XLogP of 7.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 122653067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).