4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C63H93F3N12O3 — CID 123786290

About 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 123786290) has the molecular formula C63H93F3N12O3 and a molecular weight of 1123.51 g/mol. Its IUPAC name is 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 123786290
• Molecular Formula: C63H93F3N12O3
• Molecular Weight: 1123.51 g/mol
• Exact Mass: 1122.74
• IUPAC Name: 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCN(CCN(C)C)CC1C=CC(c2cn(C3CCC(OC4CN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NC(C)CCCOC)ncc67)cc5)CCN4C)CC3)c3nc(NC(C)CCCCC(F)(F)F)ncc23)=CC1C
• InChI: InChI=1S/C63H93F3N12O3/c1-9-75(32-30-73(5)6)39-49-20-19-48(35-43(49)2)57-41-78(60-55(57)37-68-61(72-60)69-44(3)13-10-11-29-63(64,65)66)51-23-27-53(28-24-51)81-58-42-76(33-31-74(58)7)38-46-15-17-47(18-16-46)56-40-77(50-21-25-52(79)26-22-50)59-54(56)36-67-62(71-59)70-45(4)14-12-34-80-8/h15-20,35-37,40-41,43-45,49-53,58,79H,9-14,21-34,38-39,42H2,1-8H3,(H,67,70,71)(H,68,69,72)
• InChIKey: AVPUKJZAONOKSA-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 137.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.51
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 123786290) is 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCN(CCN(C)C)CC1C=CC(c2cn(C3CCC(OC4CN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NC(C)CCCOC)ncc67)cc5)CCN4C)CC3)c3nc(NC(C)CCCCC(F)(F)F)ncc23)=CC1C.

What is the InChIKey of 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is AVPUKJZAONOKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H93F3N12O3/c1-9-75(32-30-73(5)6)39-49-20-19-48(35-43(49)2)57-41-78(60-55(57)37-68-61(72-60)69-44(3)13-10-11-29-63(64,65)66)51-23-27-53(28-24-51)81-58-42-76(33-31-74(58)7)38-46-15-17-47(18-16-46)56-40-77(50-21-25-52(79)26-22-50)59-54(56)36-67-62(71-59)70-45(4)14-12-34-80-8/h15-20,35-37,40-41,43-45,49-53,58,79H,9-14,21-34,38-39,42H2,1-8H3,(H,67,70,71)(H,68,69,72).

What are the key properties of 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1123.51 g/mol, XLogP of 11.83, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[3-[4-[5-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]-2-(7,7,7-trifluoroheptan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-(5-methoxypentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 123786290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).