N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C29H33N4O2P — CID 171043110

About N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171043110) has the molecular formula C29H33N4O2P and a molecular weight of 500.58 g/mol. Its IUPAC name is N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 171043110
• Molecular Formula: C29H33N4O2P
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: Cc1cnc2[nH]c(-c3ccc(OC4CC5(C4)CN(C)C5)cc3)cc2c1Nc1ccccc1P(C)(C)=O
• InChI: InChI=1S/C29H33N4O2P/c1-19-16-30-28-23(27(19)31-24-7-5-6-8-26(24)36(3,4)34)13-25(32-28)20-9-11-21(12-10-20)35-22-14-29(15-22)17-33(2)18-29/h5-13,16,22H,14-15,17-18H2,1-4H3,(H2,30,31,32)
• InChIKey: RWUFXBSINCCNEA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 171043110) is N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is Cc1cnc2[nH]c(-c3ccc(OC4CC5(C4)CN(C)C5)cc3)cc2c1Nc1ccccc1P(C)(C)=O.

What is the InChIKey of N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is RWUFXBSINCCNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N4O2P/c1-19-16-30-28-23(27(19)31-24-7-5-6-8-26(24)36(3,4)34)13-25(32-28)20-9-11-21(12-10-20)35-22-14-29(15-22)17-33(2)18-29/h5-13,16,22H,14-15,17-18H2,1-4H3,(H2,30,31,32).

What are the key properties of N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 500.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171043110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).