1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea

C33H33N5O4S — CID 118168563

IUPAC1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1S(C)=O
InChIInChI=1S/C33H33N5O4S/c1-33(2,3)21-19-26(30(41-4)28(20-21)43(5)40)37-32(39)36-25-15-16-27(24-14-10-9-13-23(24)25)42-29-17-18-34-31(38-29)35-22-11-7-6-8-12-22/h6-20H,1-5H3,(H,34,35,38)(H2,36,37,39)
InChIKeyATGCHRWMXPXQBW-UHFFFAOYSA-N
MW595.73 g/mol
LogP7.85
Rot. Bonds8

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea (PubChem CID 118168563) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
PubChem CID118168563
Molecular FormulaC33H33N5O4S
Molecular Weight595.73 g/mol
Exact Mass595.23
IUPAC Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1S(C)=O
InChIInChI=1S/C33H33N5O4S/c1-33(2,3)21-19-26(30(41-4)28(20-21)43(5)40)37-32(39)36-25-15-16-27(24-14-10-9-13-23(24)25)42-29-17-18-34-31(38-29)35-22-11-7-6-8-12-22/h6-20H,1-5H3,(H,34,35,38)(H2,36,37,39)
InChIKeyATGCHRWMXPXQBW-UHFFFAOYSA-N
XLogP7.85
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 118181851
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
CID 118168334
1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866927
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-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168099
1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(2-hydroxy-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866936
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505835
1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168585
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 23505793
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505782
4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine
CID 155384740
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea?
The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea (CID 118168563) is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea?
The canonical SMILES for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc(C(C)(C)C)cc1S(C)=O.
What is the InChIKey of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea?
The InChIKey is ATGCHRWMXPXQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-33(2,3)21-19-26(30(41-4)28(20-21)43(5)40)37-32(39)36-25-15-16-27(24-14-10-9-13-23(24)25)42-29-17-18-34-31(38-29)35-22-11-7-6-8-12-22/h6-20H,1-5H3,(H,34,35,38)(H2,36,37,39).
What are the key properties of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea?
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea has a molecular weight of 595.73 g/mol, XLogP of 7.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea is sourced from PubChem (CID 118168563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).