4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide

C63H78F2N10O6 — CID 163509286

About 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide

4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 163509286) has the molecular formula C63H78F2N10O6 and a molecular weight of 1109.38 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide
• PubChem CID: 163509286
• Molecular Formula: C63H78F2N10O6
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.61
• IUPAC Name: 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(N3CCCC4(CC(COCCOc5ccc(Nc6ncc(F)c(NC7CCC[C@@H](NC(=O)c8ccc(C(C)(C)C)cc8)C7)n6)cc5)CN(C(=O)c5ccc(C(C)(C)C)cc5)C4)C3)n2)cc1
• InChI: InChI=1S/C63H78F2N10O6/c1-61(2,3)45-16-12-43(13-17-45)57(76)69-50-11-8-10-49(34-50)68-55-53(64)36-66-59(72-55)70-47-20-26-52(27-21-47)81-33-31-79-39-42-35-63(41-75(38-42)58(77)44-14-18-46(19-15-44)62(4,5)6)28-9-29-74(40-63)56-54(65)37-67-60(73-56)71-48-22-24-51(25-23-48)80-32-30-78-7/h12-27,36-37,42,49-50H,8-11,28-35,38-41H2,1-7H3,(H,69,76)(H,67,71,73)(H2,66,68,70,72)/t42?,49?,50-,63?/m1/s1
• InChIKey: DBHAUUOSHORGHI-QDJTVTQYSA-N
• XLogP: 11.65
• TPSA: 177.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 163509286) is 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide is COCCOc1ccc(Nc2ncc(F)c(N3CCCC4(CC(COCCOc5ccc(Nc6ncc(F)c(NC7CCC[C@@H](NC(=O)c8ccc(C(C)(C)C)cc8)C7)n6)cc5)CN(C(=O)c5ccc(C(C)(C)C)cc5)C4)C3)n2)cc1.

What is the InChIKey of 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide?

The InChIKey is DBHAUUOSHORGHI-QDJTVTQYSA-N. The full InChI is InChI=1S/C63H78F2N10O6/c1-61(2,3)45-16-12-43(13-17-45)57(76)69-50-11-8-10-49(34-50)68-55-53(64)36-66-59(72-55)70-47-20-26-52(27-21-47)81-33-31-79-39-42-35-63(41-75(38-42)58(77)44-14-18-46(19-15-44)62(4,5)6)28-9-29-74(40-63)56-54(65)37-67-60(73-56)71-48-22-24-51(25-23-48)80-32-30-78-7/h12-27,36-37,42,49-50H,8-11,28-35,38-41H2,1-7H3,(H,69,76)(H,67,71,73)(H2,66,68,70,72)/t42?,49?,50-,63?/m1/s1.

What are the key properties of 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide?

4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 1109.38 g/mol, XLogP of 11.65, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(1R)-3-[[2-[4-[2-[[2-(4-tert-butylbenzoyl)-8-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-4-yl]methoxy]ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 163509286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).