4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide

C43H51N7O8S — CID 121268655

About 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide (PubChem CID 121268655) has the molecular formula C43H51N7O8S and a molecular weight of 825.99 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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide
• PubChem CID: 121268655
• Molecular Formula: C43H51N7O8S
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.35
• IUPAC Name: 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)N[C@@H](C)CN1CCOCC1
• InChI: InChI=1S/C43H51N7O8S/c1-27(26-49-18-20-57-21-19-49)46-41(51)33-13-12-29(24-38(33)55-5)47-39-25-30(16-17-45-39)58-37-15-14-35(31-10-8-9-11-32(31)37)50(42(44)52)36-23-28(43(2,3)4)22-34(40(36)56-6)48-59(7,53)54/h8-17,22-25,27,48H,18-21,26H2,1-7H3,(H2,44,52)(H,45,47)(H,46,51)/t27-/m0/s1
• InChIKey: PIGMDPGZERVOKZ-MHZLTWQESA-N
• XLogP: 7.12
• TPSA: 186.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide (CID 121268655) is 4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide is COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)N[C@@H](C)CN1CCOCC1.

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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide?

The InChIKey is PIGMDPGZERVOKZ-MHZLTWQESA-N. The full InChI is InChI=1S/C43H51N7O8S/c1-27(26-49-18-20-57-21-19-49)46-41(51)33-13-12-29(24-38(33)55-5)47-39-25-30(16-17-45-39)58-37-15-14-35(31-10-8-9-11-32(31)37)50(42(44)52)36-23-28(43(2,3)4)22-34(40(36)56-6)48-59(7,53)54/h8-17,22-25,27,48H,18-21,26H2,1-7H3,(H2,44,52)(H,45,47)(H,46,51)/t27-/m0/s1.

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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide?

4-[[4-[4-[5-tert-butyl-N-carbamoyl-3-(methanesulfonamido)-2-methoxyanilino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide has a molecular weight of 825.99 g/mol, XLogP of 7.12, 14 rotatable bonds, 4 hydrogen bond donors, and 11 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-methoxy-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 121268655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).