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

C43H51N7O6S — CID 121255274

IUPAC4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C43H51N7O6S/c1-43(2,3)29-23-31(25-32(24-29)49-57(6,53)54)47-42(52)48-37-13-14-38(35-10-8-7-9-34(35)37)56-33-16-20-44-40(27-33)46-30-11-12-36(39(26-30)55-5)41(51)45-19-15-28-17-21-50(4)22-18-28/h7-14,16,20,23-28,49H,15,17-19,21-22H2,1-6H3,(H,44,46)(H,45,51)(H2,47,48,52)
InChIKeyIKEMHBSNUFUSEK-UHFFFAOYSA-N
MW793.99 g/mol
LogP8.55
Rot. Bonds13

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

4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide (PubChem CID 121255274) has the molecular formula C43H51N7O6S and a molecular weight of 793.99 g/mol. Its IUPAC name is 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
PubChem CID121255274
Molecular FormulaC43H51N7O6S
Molecular Weight793.99 g/mol
Exact Mass793.36
IUPAC Name4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C43H51N7O6S/c1-43(2,3)29-23-31(25-32(24-29)49-57(6,53)54)47-42(52)48-37-13-14-38(35-10-8-7-9-34(35)37)56-33-16-20-44-40(27-33)46-30-11-12-36(39(26-30)55-5)41(51)45-19-15-28-17-21-50(4)22-18-28/h7-14,16,20,23-28,49H,15,17-19,21-22H2,1-6H3,(H,44,46)(H,45,51)(H2,47,48,52)
InChIKeyIKEMHBSNUFUSEK-UHFFFAOYSA-N
XLogP8.55
TPSA163.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
CID 121266102
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
CID 121255293
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
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
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1,4-oxazepan-4-yl)propyl]benzamide
CID 121255528
4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
CID 121255402
3-[3-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]propoxy]propanoic acid
CID 121255589
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
CID 121255406
(2R)-2-amino-4-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 121255518
(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(methylamino)-5-oxopentanoic acid
CID 121255227
(2R)-2-amino-6-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-6-oxohexanoic acid
CID 121255371
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[1-(2-fluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
CID 121268704

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide (CID 121255274) is 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)NCCC1CCN(C)CC1.
What is the InChIKey of 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is IKEMHBSNUFUSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N7O6S/c1-43(2,3)29-23-31(25-32(24-29)49-57(6,53)54)47-42(52)48-37-13-14-38(35-10-8-7-9-34(35)37)56-33-16-20-44-40(27-33)46-30-11-12-36(39(26-30)55-5)41(51)45-19-15-28-17-21-50(4)22-18-28/h7-14,16,20,23-28,49H,15,17-19,21-22H2,1-6H3,(H,44,46)(H,45,51)(H2,47,48,52).
What are the key properties of 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 793.99 g/mol, XLogP of 8.55, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 121255274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).