4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide

C43H51N7O5S — CID 145054555

About 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide (PubChem CID 145054555) has the molecular formula C43H51N7O5S and a molecular weight of 777.99 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 145054555
• Molecular Formula: C43H51N7O5S
• Molecular Weight: 777.99 g/mol
• Exact Mass: 777.37
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCC1CCN(C)CC1
• InChI: InChI=1S/C43H51N7O5S/c1-43(2,3)28-22-35(40(54-6)36(23-28)49-56-7)48-42(52)47-34-14-15-37(32-11-9-8-10-31(32)34)55-30-16-19-44-39(25-30)46-29-12-13-33(38(24-29)53-5)41(51)45-26-27-17-20-50(4)21-18-27/h8-16,19,22-25,27,49H,17-18,20-21,26H2,1-7H3,(H,44,46)(H,45,51)(H2,47,48,52)
• InChIKey: CDQHDQZJTKYKAP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 138.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.99
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide (CID 145054555) is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCC1CCN(C)CC1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

The InChIKey is CDQHDQZJTKYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N7O5S/c1-43(2,3)28-22-35(40(54-6)36(23-28)49-56-7)48-42(52)47-34-14-15-37(32-11-9-8-10-31(32)34)55-30-16-19-44-39(25-30)46-29-12-13-33(38(24-29)53-5)41(51)45-26-27-17-20-50(4)21-18-27/h8-16,19,22-25,27,49H,17-18,20-21,26H2,1-7H3,(H,44,46)(H,45,51)(H2,47,48,52).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide?

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide has a molecular weight of 777.99 g/mol, XLogP of 9.49, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 145054555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).