3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C42H44N10O4S — CID 131991369

About 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 131991369) has the molecular formula C42H44N10O4S and a molecular weight of 784.95 g/mol. Its IUPAC name is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 131991369
• Molecular Formula: C42H44N10O4S
• Molecular Weight: 784.95 g/mol
• Exact Mass: 784.33
• IUPAC Name: 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C#Cc1cc(Nc2ncnc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C42H44N10O4S/c1-6-29-23-30(39(53)43-17-18-51-19-21-55-22-20-51)25-31(24-29)46-40-44-27-45-42(49-40)56-36-16-15-35(33-9-7-8-10-34(33)36)47-41(54)48-37-26-38(57(3,4)5)50-52(37)32-13-11-28(2)12-14-32/h1,7-16,23-27H,17-22H2,2-5H3,(H,43,53)(H2,47,48,54)(H,44,45,46,49)
• InChIKey: OERVELRXVTYQMG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 160.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.95
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 131991369) is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2ncnc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.

What is the InChIKey of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is OERVELRXVTYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O4S/c1-6-29-23-30(39(53)43-17-18-51-19-21-55-22-20-51)25-31(24-29)46-40-44-27-45-42(49-40)56-36-16-15-35(33-9-7-8-10-34(33)36)47-41(54)48-37-26-38(57(3,4)5)50-52(37)32-13-11-28(2)12-14-32/h1,7-16,23-27H,17-22H2,2-5H3,(H,43,53)(H2,47,48,54)(H,44,45,46,49).

What are the key properties of 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 784.95 g/mol, XLogP of 6.80, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 131991369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).