3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

C50H62BF2N9O7 — CID 56840680

About 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 56840680) has the molecular formula C50H62BF2N9O7 and a molecular weight of 949.91 g/mol. Its IUPAC name is 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 56840680
• Molecular Formula: C50H62BF2N9O7
• Molecular Weight: 949.91 g/mol
• Exact Mass: 949.48
• IUPAC Name: 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)OCCCn4cc(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1
• InChI: InChI=1S/C50H62BF2N9O7/c1-34-10-12-37(13-11-34)42-32-60(49-47(42)48(54)58-33-59-49)25-8-26-69-50(65)57-24-28-68-30-29-67-27-23-56-45(63)9-6-5-7-22-55-46(64)21-19-41-35(2)44-31-39-16-20-43(38-14-17-40(66-4)18-15-38)62(39)51(52,53)61(44)36(41)3/h10-18,20,31-33H,5-9,19,21-30H2,1-4H3,(H,55,64)(H,56,63)(H,57,65)(H2,54,58,59)
• InChIKey: LRBSTAKDZUKGMJ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 188.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 56840680) is 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)OCCCn4cc(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1.

What is the InChIKey of 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is LRBSTAKDZUKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62BF2N9O7/c1-34-10-12-37(13-11-34)42-32-60(49-47(42)48(54)58-33-59-49)25-8-26-69-50(65)57-24-28-68-30-29-67-27-23-56-45(63)9-6-5-7-22-55-46(64)21-19-41-35(2)44-31-39-16-20-43(38-14-17-40(66-4)18-15-38)62(39)51(52,53)61(44)36(41)3/h10-18,20,31-33H,5-9,19,21-30H2,1-4H3,(H,55,64)(H,56,63)(H,57,65)(H2,54,58,59).

What are the key properties of 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?

3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 949.91 g/mol, XLogP of 7.27, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 56840680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).