5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide

C44H52N6O9 — CID 86272354

About 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide

5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide (PubChem CID 86272354) has the molecular formula C44H52N6O9 and a molecular weight of 808.93 g/mol. Its IUPAC name is 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide
• PubChem CID: 86272354
• Molecular Formula: C44H52N6O9
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.38
• IUPAC Name: 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide
• SMILES: COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NC5CC5)c4OC)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C44H52N6O9/c1-44(2,3)28-23-35(41(51)46-29-11-12-29)40(55-6)37(24-28)49-43(52)48-36-13-14-38(34-10-8-7-9-33(34)36)59-39-15-16-45-42(50-39)47-30-25-31(54-5)27-32(26-30)58-22-21-57-20-19-56-18-17-53-4/h7-10,13-16,23-27,29H,11-12,17-22H2,1-6H3,(H,46,51)(H,45,47,50)(H2,48,49,52)
• InChIKey: CGELEDQBCPRRSA-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 172.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide?

The IUPAC name of 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide (CID 86272354) is 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide.

What is the SMILES notation for 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide?

The canonical SMILES for 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide is COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NC5CC5)c4OC)c4ccccc34)n2)cc(OC)c1.

What is the InChIKey of 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide?

The InChIKey is CGELEDQBCPRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O9/c1-44(2,3)28-23-35(41(51)46-29-11-12-29)40(55-6)37(24-28)49-43(52)48-36-13-14-38(34-10-8-7-9-33(34)36)59-39-15-16-45-42(50-39)47-30-25-31(54-5)27-32(26-30)58-22-21-57-20-19-56-18-17-53-4/h7-10,13-16,23-27,29H,11-12,17-22H2,1-6H3,(H,46,51)(H,45,47,50)(H2,48,49,52).

What are the key properties of 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide?

5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide has a molecular weight of 808.93 g/mol, XLogP of 8.07, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-cyclopropyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]benzamide is sourced from PubChem (CID 86272354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).