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-(trifluoromethoxy)benzamide

C45H49F3N9O6P — CID 118253217

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-(trifluoromethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
InChIInChI=1S/C45H49F3N9O6P/c1-44(2,3)38-27-39(57(55-38)32-10-8-9-29(23-32)28-64(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)51-31-24-30(25-33(26-31)63-45(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)
InChIKeyPCZISKGDXHGYTI-UHFFFAOYSA-N
MW899.91 g/mol
LogP9.38
Rot. Bonds14

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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide (PubChem CID 118253217) has the molecular formula C45H49F3N9O6P and a molecular weight of 899.91 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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide
PubChem CID118253217
Molecular FormulaC45H49F3N9O6P
Molecular Weight899.91 g/mol
Exact Mass899.35
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-(trifluoromethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
InChIInChI=1S/C45H49F3N9O6P/c1-44(2,3)38-27-39(57(55-38)32-10-8-9-29(23-32)28-64(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)51-31-24-30(25-33(26-31)63-45(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)
InChIKeyPCZISKGDXHGYTI-UHFFFAOYSA-N
XLogP9.38
TPSA173.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.91
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(trifluoromethoxy)benzamide 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 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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide (CID 118253217) 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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC(F)(F)F)cc(C(=O)NCCN5CCOCC5)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-(trifluoromethoxy)benzamide?
The InChIKey is PCZISKGDXHGYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N9O6P/c1-44(2,3)38-27-39(57(55-38)32-10-8-9-29(23-32)28-64(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)51-31-24-30(25-33(26-31)63-45(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-(trifluoromethoxy)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-(trifluoromethoxy)benzamide has a molecular weight of 899.91 g/mol, XLogP of 9.38, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118253217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).