deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

C44H49F3IN9O4 — CID 161480885

About deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 161480885) has the molecular formula C44H49F3IN9O4 and a molecular weight of 952.84 g/mol. Its IUPAC name is deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 161480885
• Molecular Formula: C44H49F3IN9O4
• Molecular Weight: 952.84 g/mol
• Exact Mass: 952.30
• IUPAC Name: deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
• SMILES: C.Cc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)cc1.[2H]CI
• InChI: InChI=1S/C42H42F3N9O4.CH3I.CH4/c1-26(2)35-25-37(54(52-35)31-10-8-27(3)9-11-31)50-41(56)49-34-12-13-36(33-7-5-4-6-32(33)34)58-38-14-15-47-40(51-38)48-30-23-28(22-29(24-30)42(43,44)45)39(55)46-16-17-53-18-20-57-21-19-53;1-2;/h4-15,22-26H,16-21H2,1-3H3,(H,46,55)(H,47,48,51)(H2,49,50,56);1H3;1H4/i;1D
• InChIKey: WEIKDRBVTZTMRT-RUHRIWTCSA-N
• XLogP: 10.20
• TPSA: 147.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.84
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The IUPAC name of deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (CID 161480885) is deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is C.Cc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)cc1.[2H]CI.

What is the InChIKey of deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The InChIKey is WEIKDRBVTZTMRT-RUHRIWTCSA-N. The full InChI is InChI=1S/C42H42F3N9O4.CH3I.CH4/c1-26(2)35-25-37(54(52-35)31-10-8-27(3)9-11-31)50-41(56)49-34-12-13-36(33-7-5-4-6-32(33)34)58-38-14-15-47-40(51-38)48-30-23-28(22-29(24-30)42(43,44)45)39(55)46-16-17-53-18-20-57-21-19-53;1-2;/h4-15,22-26H,16-21H2,1-3H3,(H,46,55)(H,47,48,51)(H2,49,50,56);1H3;1H4/i;1D;.

What are the key properties of deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 952.84 g/mol, XLogP of 10.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 161480885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).