1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C36H48N8O4S — CID 129277083

IUPAC1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1
InChIInChI=1S/C36H48N8O4S/c1-35(2,3)24-20-25(22-26(21-24)41-49(7,46)47)37-34(45)38-30-13-14-31(29-11-9-8-10-28(29)30)48-27-12-15-32-39-40-33(44(32)23-27)36(4,5)43-18-16-42(6)17-19-43/h8-12,15,20-23,30-31,41H,13-14,16-19H2,1-7H3,(H2,37,38,45)/t30-,31+/m0/s1
InChIKeyLSPXNPTYZGYDJT-IOWSJCHKSA-N
MW688.90 g/mol
LogP5.66
Rot. Bonds8

About 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 129277083) has the molecular formula C36H48N8O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID129277083
Molecular FormulaC36H48N8O4S
Molecular Weight688.90 g/mol
Exact Mass688.35
IUPAC Name1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1
InChIInChI=1S/C36H48N8O4S/c1-35(2,3)24-20-25(22-26(21-24)41-49(7,46)47)37-34(45)38-30-13-14-31(29-11-9-8-10-28(29)30)48-27-12-15-32-39-40-33(44(32)23-27)36(4,5)43-18-16-42(6)17-19-43/h8-12,15,20-23,30-31,41H,13-14,16-19H2,1-7H3,(H2,37,38,45)/t30-,31+/m0/s1
InChIKeyLSPXNPTYZGYDJT-IOWSJCHKSA-N
XLogP5.66
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 129277083) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCN(C(C)(C)c2nnc3ccc(O[C@@H]4CC[C@H](NC(=O)Nc5cc(NS(C)(=O)=O)cc(C(C)(C)C)c5)c5ccccc54)cn23)CC1.
What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is LSPXNPTYZGYDJT-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H48N8O4S/c1-35(2,3)24-20-25(22-26(21-24)41-49(7,46)47)37-34(45)38-30-13-14-31(29-11-9-8-10-28(29)30)48-27-12-15-32-39-40-33(44(32)23-27)36(4,5)43-18-16-42(6)17-19-43/h8-12,15,20-23,30-31,41H,13-14,16-19H2,1-7H3,(H2,37,38,45)/t30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 688.90 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[(1S,4R)-4-[[3-[2-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 129277083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).