4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide

C45H55N7O9S — CID 121268657

About 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide (PubChem CID 121268657) has the molecular formula C45H55N7O9S and a molecular weight of 870.04 g/mol. Its IUPAC name is 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide
• PubChem CID: 121268657
• Molecular Formula: C45H55N7O9S
• Molecular Weight: 870.04 g/mol
• Exact Mass: 869.38
• IUPAC Name: 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCCCN1CCOCC1
• InChI: InChI=1S/C45H55N7O9S/c1-45(2,3)29-24-34(50-62(7,55)56)42(59-6)36(25-29)52(44(46)54)35-14-15-37(33-13-9-8-12-32(33)35)61-31-16-18-47-40(28-31)49-30-26-38(57-4)41(39(27-30)58-5)43(53)48-17-10-11-19-51-20-22-60-23-21-51/h8-9,12-16,18,24-28,50H,10-11,17,19-23H2,1-7H3,(H2,46,54)(H,47,49)(H,48,53)
• InChIKey: ZCVKRUYQKRUXSL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 195.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.04
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide?

The IUPAC name of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide (CID 121268657) is 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide.

What is the SMILES notation for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide?

The canonical SMILES for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide is COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCCCN1CCOCC1.

What is the InChIKey of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide?

The InChIKey is ZCVKRUYQKRUXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O9S/c1-45(2,3)29-24-34(50-62(7,55)56)42(59-6)36(25-29)52(44(46)54)35-14-15-37(33-13-9-8-12-32(33)35)61-31-16-18-47-40(28-31)49-30-26-38(57-4)41(39(27-30)58-5)43(53)48-17-10-11-19-51-20-22-60-23-21-51/h8-9,12-16,18,24-28,50H,10-11,17,19-23H2,1-7H3,(H2,46,54)(H,47,49)(H,48,53).

What are the key properties of 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide?

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide has a molecular weight of 870.04 g/mol, XLogP of 7.52, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2,6-dimethoxy-N-(4-morpholin-4-ylbutyl)benzamide is sourced from PubChem (CID 121268657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).