4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide

C51H58ClFN6O4S2 — CID 86764174

About 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide

4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide (PubChem CID 86764174) has the molecular formula C51H58ClFN6O4S2 and a molecular weight of 937.65 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide
• PubChem CID: 86764174
• Molecular Formula: C51H58ClFN6O4S2
• Molecular Weight: 937.65 g/mol
• Exact Mass: 936.36
• IUPAC Name: 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)cc1OC
• InChI: InChI=1S/C51H58ClFN6O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-46(60)54-29-31-64-65-32-30-55-50(61)41-28-26-39(34-45(41)63-3)58-51-57-36-37-35-56-49(47-43(53)22-21-23-44(47)62-2)42-33-38(52)25-27-40(42)48(37)59-51/h5-6,8-9,11-12,14-15,17-18,21-23,25-28,33-34,36H,4,7,10,13,16,19-20,24,29-32,35H2,1-3H3,(H,54,60)(H,55,61)(H,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: STMYNQSHAXVRMK-AAQCHOMXSA-N
• XLogP: 12.20
• TPSA: 126.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.65
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide?

The IUPAC name of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide (CID 86764174) is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide.

What is the SMILES notation for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide?

The canonical SMILES for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)cc1OC.

What is the InChIKey of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide?

The InChIKey is STMYNQSHAXVRMK-AAQCHOMXSA-N. The full InChI is InChI=1S/C51H58ClFN6O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-46(60)54-29-31-64-65-32-30-55-50(61)41-28-26-39(34-45(41)63-3)58-51-57-36-37-35-56-49(47-43(53)22-21-23-44(47)62-2)42-33-38(52)25-27-40(42)48(37)59-51/h5-6,8-9,11-12,14-15,17-18,21-23,25-28,33-34,36H,4,7,10,13,16,19-20,24,29-32,35H2,1-3H3,(H,54,60)(H,55,61)(H,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide?

4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide has a molecular weight of 937.65 g/mol, XLogP of 12.20, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 86764174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).