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

C36H39N5O6PS+ — CID 144866936

IUPAC1-(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
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C[S+](=O)(O)C5)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
InChIInChI=1S/C36H38N5O6PS/c1-36(2,3)24-18-29(33(46-4)31(19-24)48(5,6)43)40-35(42)39-28-13-14-30(27-10-8-7-9-26(27)28)47-32-15-16-37-34(41-32)38-25-12-11-22-20-49(44,45)21-23(22)17-25/h7-19H,20-21H2,1-6H3,(H3-,37,38,39,40,41,42,44,45)/p+1
InChIKeyCFVPSNFSDXDILD-UHFFFAOYSA-O
MW700.78 g/mol
LogP8.35
Rot. Bonds8

About 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

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 (PubChem CID 144866936) has the molecular formula C36H39N5O6PS+ and a molecular weight of 700.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID144866936
Molecular FormulaC36H39N5O6PS+
Molecular Weight700.78 g/mol
Exact Mass700.24
IUPAC Name1-(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
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C[S+](=O)(O)C5)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
InChIInChI=1S/C36H38N5O6PS/c1-36(2,3)24-18-29(33(46-4)31(19-24)48(5,6)43)40-35(42)39-28-13-14-30(27-10-8-7-9-26(27)28)47-32-15-16-37-34(41-32)38-25-12-11-22-20-49(44,45)21-23(22)17-25/h7-19H,20-21H2,1-6H3,(H3-,37,38,39,40,41,42,44,45)/p+1
InChIKeyCFVPSNFSDXDILD-UHFFFAOYSA-O
XLogP8.35
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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-(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-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168099
1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866927
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
1-[4-[2-[(1-amino-2-methyliminoethylidene)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 123222875
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
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-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 159603030
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 121255343
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 141485595
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C[S+](=O)(O)C5)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O.
What is the InChIKey of 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?
The InChIKey is CFVPSNFSDXDILD-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38N5O6PS/c1-36(2,3)24-18-29(33(46-4)31(19-24)48(5,6)43)40-35(42)39-28-13-14-30(27-10-8-7-9-26(27)28)47-32-15-16-37-34(41-32)38-25-12-11-22-20-49(44,45)21-23(22)17-25/h7-19H,20-21H2,1-6H3,(H3-,37,38,39,40,41,42,44,45)/p+1.
What are the key properties of 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?
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 has a molecular weight of 700.78 g/mol, XLogP of 8.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144866936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).