4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide

C42H49N7O7S2 — CID 121255568

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide (PubChem CID 121255568) has the molecular formula C42H49N7O7S2 and a molecular weight of 828.03 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
• PubChem CID: 121255568
• Molecular Formula: C42H49N7O7S2
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.31
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCSCC1
• InChI: InChI=1S/C42H49N7O7S2/c1-42(2,3)27-23-34(39(55-5)35(24-27)48-58(6,52)53)47-41(51)46-33-13-14-36(31-10-8-7-9-30(31)33)56-29-15-16-43-38(26-29)45-28-11-12-32(37(25-28)54-4)40(50)44-17-18-49-19-21-57-22-20-49/h7-16,23-26,48H,17-22H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51)
• InChIKey: XZONPFGSXMCDND-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 172.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide (CID 121255568) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCSCC1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide?

The InChIKey is XZONPFGSXMCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O7S2/c1-42(2,3)27-23-34(39(55-5)35(24-27)48-58(6,52)53)47-41(51)46-33-13-14-36(31-10-8-7-9-30(31)33)56-29-15-16-43-38(26-29)45-28-11-12-32(37(25-28)54-4)40(50)44-17-18-49-19-21-57-22-20-49/h7-16,23-26,48H,17-22H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide?

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide has a molecular weight of 828.03 g/mol, XLogP of 7.88, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide is sourced from PubChem (CID 121255568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).