4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide

C₃₉H₄₄FN₉O₇ — CID 155439462

About 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide

4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 155439462) has the molecular formula C₃₉H₄₄FN₉O₇ and a molecular weight of 769.84 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 155439462
• Molecular Formula: C₃₉H₄₄FN₉O₇
• Molecular Weight: 769.84 g/mol
• Exact Mass: 769.33
• IUPAC Name: 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: C=N/C=C\c1nc(Nc2cc(NC3CC3)c(C(=O)NCC(F)C(C)OCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)ccc1C
• InChI: InChI=1S/C39H44FN9O7/c1-22-7-11-32(46-28(22)13-14-41-3)47-33-19-30(45-24-8-9-24)26(20-43-33)36(51)44-21-27(40)23(2)56-18-17-55-16-15-42-29-6-4-5-25-35(29)39(54)49(38(25)53)31-10-12-34(50)48-37(31)52/h4-7,11,13-14,19-20,23-24,27,31,42H,3,8-10,12,15-18,21H2,1-2H3,(H,44,51)(H,48,50,52)(H2,43,45,46,47)/b14-13-
• InChIKey: VLQILSAPJABURM-YPKPFQOOSA-N
• XLogP: 3.78
• TPSA: 205.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.84
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide (CID 155439462) is 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide is C=N/C=C\c1nc(Nc2cc(NC3CC3)c(C(=O)NCC(F)C(C)OCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)ccc1C.

What is the InChIKey of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is VLQILSAPJABURM-YPKPFQOOSA-N. The full InChI is InChI=1S/C39H44FN9O7/c1-22-7-11-32(46-28(22)13-14-41-3)47-33-19-30(45-24-8-9-24)26(20-43-33)36(51)44-21-27(40)23(2)56-18-17-55-16-15-42-29-6-4-5-25-35(29)39(54)49(38(25)53)31-10-12-34(50)48-37(31)52/h4-7,11,13-14,19-20,23-24,27,31,42H,3,8-10,12,15-18,21H2,1-2H3,(H,44,51)(H,48,50,52)(H2,43,45,46,47)/b14-13-.

What are the key properties of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide?

4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 769.84 g/mol, XLogP of 3.78, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]-2-fluorobutyl]-6-[[5-methyl-6-[(Z)-2-(methylideneamino)ethenyl]-2-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 155439462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155439462 — identifiers, structure, computed properties (public domain)

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