3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

C45H49F3N9O5P — CID 118253220

IUPAC3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
InChIInChI=1S/C45H49F3N9O5P/c1-44(2,3)38-27-39(57(55-38)33-10-8-9-29(23-33)28-63(4,5)60)53-43(59)52-36-13-14-37(35-12-7-6-11-34(35)36)62-40-15-16-50-42(54-40)51-32-25-30(24-31(26-32)45(46,47)48)41(58)49-17-18-56-19-21-61-22-20-56/h6-16,23-27H,17-22,28H2,1-5H3,(H,49,58)(H,50,51,54)(H2,52,53,59)
InChIKeyAMKRSTDSNXNZMY-UHFFFAOYSA-N
MW883.91 g/mol
LogP9.50
Rot. Bonds13

About 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 118253220) has the molecular formula C45H49F3N9O5P and a molecular weight of 883.91 g/mol. Its IUPAC name is 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
PubChem CID118253220
Molecular FormulaC45H49F3N9O5P
Molecular Weight883.91 g/mol
Exact Mass883.35
IUPAC Name3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
InChIInChI=1S/C45H49F3N9O5P/c1-44(2,3)38-27-39(57(55-38)33-10-8-9-29(23-33)28-63(4,5)60)53-43(59)52-36-13-14-37(35-12-7-6-11-34(35)36)62-40-15-16-50-42(54-40)51-32-25-30(24-31(26-32)45(46,47)48)41(58)49-17-18-56-19-21-61-22-20-56/h6-16,23-27H,17-22,28H2,1-5H3,(H,49,58)(H,50,51,54)(H2,52,53,59)
InChIKeyAMKRSTDSNXNZMY-UHFFFAOYSA-N
XLogP9.50
TPSA164.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.91
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-yl)-2-morpholinoacetamide
CID 45257075
1-[3-Tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295496
1-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295834
1-[3-Tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296004
1-[3-Tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73297080
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]benzamide
CID 127030793
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 127031107
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 127031108
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide
CID 127031117
4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 127031414
1-[3-Tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295155
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295832

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (CID 118253220) is 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1.
What is the InChIKey of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is AMKRSTDSNXNZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N9O5P/c1-44(2,3)38-27-39(57(55-38)33-10-8-9-29(23-33)28-63(4,5)60)53-43(59)52-36-13-14-37(35-12-7-6-11-34(35)36)62-40-15-16-50-42(54-40)51-32-25-30(24-31(26-32)45(46,47)48)41(58)49-17-18-56-19-21-61-22-20-56/h6-16,23-27H,17-22,28H2,1-5H3,(H,49,58)(H,50,51,54)(H2,52,53,59).
What are the key properties of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?
3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 883.91 g/mol, XLogP of 9.50, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).