3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen

C42H59F2N9O4 — CID 172589786

About 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen (PubChem CID 172589786) has the molecular formula C42H59F2N9O4 and a molecular weight of 791.99 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen
• PubChem CID: 172589786
• Molecular Formula: C42H59F2N9O4
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.47
• IUPAC Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen
• SMILES: O=C1CCC(Nc2ccc(N3CCN(CC4CCC(C(=O)N5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C42H53F2N9O4.3H2/c43-34-25-32(46-36-9-11-38(54)48-40(36)55)8-10-37(34)52-18-16-50(17-19-52)27-28-4-6-29(7-5-28)41(56)53-14-12-31(13-15-53)47-42-45-26-35(44)39(49-42)30-2-1-3-33(24-30)51-20-22-57-23-21-51;;;/h1-3,8,10,24-26,28-29,31,36,46H,4-7,9,11-23,27H2,(H,45,47,49)(H,48,54,55);3*1H
• InChIKey: MWBVDIINNNVDHM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen?

The IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen (CID 172589786) is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen?

The canonical SMILES for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen is O=C1CCC(Nc2ccc(N3CCN(CC4CCC(C(=O)N5CCC(Nc6ncc(F)c(-c7cccc(N8CCOCC8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.[H][H].[H][H].[H][H].

What is the InChIKey of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen?

The InChIKey is MWBVDIINNNVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F2N9O4.3H2/c43-34-25-32(46-36-9-11-38(54)48-40(36)55)8-10-37(34)52-18-16-50(17-19-52)27-28-4-6-29(7-5-28)41(56)53-14-12-31(13-15-53)47-42-45-26-35(44)39(49-42)30-2-1-3-33(24-30)51-20-22-57-23-21-51;;;/h1-3,8,10,24-26,28-29,31,36,46H,4-7,9,11-23,27H2,(H,45,47,49)(H,48,54,55);3*1H.

What are the key properties of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen?

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 791.99 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 172589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).