1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea

C28H28N6O5S — CID 10303114

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(C#N)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H28N6O5S/c1-28(2,3)17-14-21(26(38-4)22(15-17)34-40(5,36)37)32-27(35)31-20-10-11-23(19-9-7-6-8-18(19)20)39-25-12-13-30-24(16-29)33-25/h6-15,34H,1-5H3,(H2,31,32,35)
InChIKeyXPAUCADMTZOTOK-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.62
Rot. Bonds7

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea (PubChem CID 10303114) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
PubChem CID10303114
Molecular FormulaC28H28N6O5S
Molecular Weight560.64 g/mol
Exact Mass560.18
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(C#N)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H28N6O5S/c1-28(2,3)17-14-21(26(38-4)22(15-17)34-40(5,36)37)32-27(35)31-20-10-11-23(19-9-7-6-8-18(19)20)39-25-12-13-30-24(16-29)33-25/h6-15,34H,1-5H3,(H2,31,32,35)
InChIKeyXPAUCADMTZOTOK-UHFFFAOYSA-N
XLogP5.62
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea (CID 10303114) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(C#N)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The InChIKey is XPAUCADMTZOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S/c1-28(2,3)17-14-21(26(38-4)22(15-17)34-40(5,36)37)32-27(35)31-20-10-11-23(19-9-7-6-8-18(19)20)39-25-12-13-30-24(16-29)33-25/h6-15,34H,1-5H3,(H2,31,32,35).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea has a molecular weight of 560.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea is sourced from PubChem (CID 10303114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).