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

C33H33N5O6S — CID 23505793

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Oc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)21-19-26(30(42-4)27(20-21)38-45(5,40)41)36-31(39)35-25-15-16-28(24-14-10-9-13-23(24)25)44-29-17-18-34-32(37-29)43-22-11-7-6-8-12-22/h6-20,38H,1-5H3,(H2,35,36,39)
InChIKeyLEHMVZSXGUEPKJ-UHFFFAOYSA-N
MW627.72 g/mol
LogP7.54
Rot. Bonds9

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea (PubChem CID 23505793) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
PubChem CID23505793
Molecular FormulaC33H33N5O6S
Molecular Weight627.72 g/mol
Exact Mass627.22
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Oc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H33N5O6S/c1-33(2,3)21-19-26(30(42-4)27(20-21)38-45(5,40)41)36-31(39)35-25-15-16-28(24-14-10-9-13-23(24)25)44-29-17-18-34-32(37-29)43-22-11-7-6-8-12-22/h6-20,38H,1-5H3,(H2,35,36,39)
InChIKeyLEHMVZSXGUEPKJ-UHFFFAOYSA-N
XLogP7.54
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10303114
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505835
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505782
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,6-dimethylpyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10166597
3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid
CID 86273060
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 86272112
3-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-N,N-dimethylbenzamide
CID 23505788
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
CID 20742750
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[[4-chloro-3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 160570525
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
CID 118168334

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea (CID 23505793) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Oc4ccccc4)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-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea?
The InChIKey is LEHMVZSXGUEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6S/c1-33(2,3)21-19-26(30(42-4)27(20-21)38-45(5,40)41)36-31(39)35-25-15-16-28(24-14-10-9-13-23(24)25)44-29-17-18-34-32(37-29)43-22-11-7-6-8-12-22/h6-20,38H,1-5H3,(H2,35,36,39).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea has a molecular weight of 627.72 g/mol, XLogP of 7.54, 9 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-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea is sourced from PubChem (CID 23505793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).