3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C42H47N9O5Si — CID 73332720

About 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73332720) has the molecular formula C42H47N9O5Si and a molecular weight of 785.98 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 73332720
• Molecular Formula: C42H47N9O5Si
• Molecular Weight: 785.98 g/mol
• Exact Mass: 785.35
• IUPAC Name: 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc([Si](C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C42H47N9O5Si/c1-28-10-12-31(13-11-28)51-37(27-39(49-51)57(3,4)5)47-42(53)46-35-14-15-36(34-9-7-6-8-33(34)35)56-38-16-17-44-41(48-38)45-30-24-29(25-32(26-30)54-2)40(52)43-18-19-50-20-22-55-23-21-50/h6-17,24-27H,18-23H2,1-5H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
• InChIKey: BWVGZIFGIUHNAE-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 156.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73332720) is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc([Si](C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.

What is the InChIKey of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is BWVGZIFGIUHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O5Si/c1-28-10-12-31(13-11-28)51-37(27-39(49-51)57(3,4)5)47-42(53)46-35-14-15-36(34-9-7-6-8-33(34)35)56-38-16-17-44-41(48-38)45-30-24-29(25-32(26-30)54-2)40(52)43-18-19-50-20-22-55-23-21-50/h6-17,24-27H,18-23H2,1-5H3,(H,43,52)(H,44,45,48)(H2,46,47,53).

What are the key properties of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 785.98 g/mol, XLogP of 6.92, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73332720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).