1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea

C31H39N7O7S — CID 23505888

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
SMILESCOc1nc(OCCN(C)C)nc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
InChIInChI=1S/C31H39N7O7S/c1-31(2,3)19-17-23(26(42-6)24(18-19)37-46(8,40)41)33-27(39)32-22-13-14-25(21-12-10-9-11-20(21)22)45-30-35-28(43-7)34-29(36-30)44-16-15-38(4)5/h9-14,17-18,37H,15-16H2,1-8H3,(H2,32,33,39)
InChIKeyCMDCGCMQWSLCKU-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.09
Rot. Bonds12

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea (PubChem CID 23505888) has the molecular formula C31H39N7O7S and a molecular weight of 653.76 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
PubChem CID23505888
Molecular FormulaC31H39N7O7S
Molecular Weight653.76 g/mol
Exact Mass653.26
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
SMILESCOc1nc(OCCN(C)C)nc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
InChIInChI=1S/C31H39N7O7S/c1-31(2,3)19-17-23(26(42-6)24(18-19)37-46(8,40)41)33-27(39)32-22-13-14-25(21-12-10-9-11-20(21)22)45-30-35-28(43-7)34-29(36-30)44-16-15-38(4)5/h9-14,17-18,37H,15-16H2,1-8H3,(H2,32,33,39)
InChIKeyCMDCGCMQWSLCKU-UHFFFAOYSA-N
XLogP5.09
TPSA166.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea (CID 23505888) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea is COc1nc(OCCN(C)C)nc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?
The InChIKey is CMDCGCMQWSLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O7S/c1-31(2,3)19-17-23(26(42-6)24(18-19)37-46(8,40)41)33-27(39)32-22-13-14-25(21-12-10-9-11-20(21)22)45-30-35-28(43-7)34-29(36-30)44-16-15-38(4)5/h9-14,17-18,37H,15-16H2,1-8H3,(H2,32,33,39).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea has a molecular weight of 653.76 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-[2-(dimethylamino)ethoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 23505888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).