5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen

C39H52N5O7P — CID 145054587

About 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen

5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen (PubChem CID 145054587) has the molecular formula C39H52N5O7P and a molecular weight of 733.85 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen
• PubChem CID: 145054587
• Molecular Formula: C39H52N5O7P
• Molecular Weight: 733.85 g/mol
• Exact Mass: 733.36
• IUPAC Name: 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen
• SMILES: CCOP(C)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NC)c4OC)c4ccccc34)ccn2)cc1OC.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H44N5O7P.4H2/c1-9-50-52(8,47)34-17-14-25(22-33(34)48-6)42-35-23-26(18-19-41-35)51-32-16-15-30(27-12-10-11-13-28(27)32)43-38(46)44-31-21-24(39(2,3)4)20-29(36(31)49-7)37(45)40-5;;;;/h10-23H,9H2,1-8H3,(H,40,45)(H,41,42)(H2,43,44,46);4*1H
• InChIKey: XINMTGUUCIJPLV-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 149.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.85
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen?

The IUPAC name of 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen (CID 145054587) is 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen.

What is the SMILES notation for 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen?

The canonical SMILES for 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen is CCOP(C)(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NC)c4OC)c4ccccc34)ccn2)cc1OC.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen?

The InChIKey is XINMTGUUCIJPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N5O7P.4H2/c1-9-50-52(8,47)34-17-14-25(22-33(34)48-6)42-35-23-26(18-19-41-35)51-32-16-15-30(27-12-10-11-13-28(27)32)43-38(46)44-31-21-24(39(2,3)4)20-29(36(31)49-7)37(45)40-5;;;;/h10-23H,9H2,1-8H3,(H,40,45)(H,41,42)(H2,43,44,46);4*1H.

What are the key properties of 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen?

5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen has a molecular weight of 733.85 g/mol, XLogP of 9.64, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[[4-[[2-[4-[ethoxy(methyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 145054587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).