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

C43H45N9O4S — CID 126728605

About 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 126728605) has the molecular formula C43H45N9O4S and a molecular weight of 783.96 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]oxypyrimidin-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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 126728605
• Molecular Formula: C43H45N9O4S
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.33
• IUPAC Name: 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C43H45N9O4S/c1-6-30-25-31(41(53)44-19-20-51-21-23-55-24-22-51)27-32(26-30)46-42-45-18-17-39(49-42)56-37-16-15-36(34-9-7-8-10-35(34)37)47-43(54)48-38-28-40(57(3,4)5)50-52(38)33-13-11-29(2)12-14-33/h1,7-18,25-28H,19-24H2,2-5H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
• InChIKey: LNPHOFVUXWZHRW-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 147.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]oxypyrimidin-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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 126728605) is 3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-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]oxypyrimidin-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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2nccc(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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is LNPHOFVUXWZHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N9O4S/c1-6-30-25-31(41(53)44-19-20-51-21-23-55-24-22-51)27-32(26-30)46-42-45-18-17-39(49-42)56-37-16-15-36(34-9-7-8-10-35(34)37)47-43(54)48-38-28-40(57(3,4)5)50-52(38)33-13-11-29(2)12-14-33/h1,7-18,25-28H,19-24H2,2-5H3,(H,44,53)(H,45,46,49)(H2,47,48,54).

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]oxypyrimidin-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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 783.96 g/mol, XLogP of 7.40, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 126728605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).