N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C31H39N4O3P — CID 171043121

About N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171043121) has the molecular formula C31H39N4O3P and a molecular weight of 546.65 g/mol. Its IUPAC name is N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 171043121
• Molecular Formula: C31H39N4O3P
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CCOc1cccc(Nc2c(C)cnc3[nH]c(-c4ccc(OC5CCN(C)C5)cc4)cc23)c1P(=O)(CC)CC
• InChI: InChI=1S/C31H39N4O3P/c1-6-37-28-11-9-10-26(30(28)39(36,7-2)8-3)33-29-21(4)19-32-31-25(29)18-27(34-31)22-12-14-23(15-13-22)38-24-16-17-35(5)20-24/h9-15,18-19,24H,6-8,16-17,20H2,1-5H3,(H2,32,33,34)
• InChIKey: FEXSKSMRHITHKJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 171043121) is N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CCOc1cccc(Nc2c(C)cnc3[nH]c(-c4ccc(OC5CCN(C)C5)cc4)cc23)c1P(=O)(CC)CC.

What is the InChIKey of N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is FEXSKSMRHITHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N4O3P/c1-6-37-28-11-9-10-26(30(28)39(36,7-2)8-3)33-29-21(4)19-32-31-25(29)18-27(34-31)22-12-14-23(15-13-22)38-24-16-17-35(5)20-24/h9-15,18-19,24H,6-8,16-17,20H2,1-5H3,(H2,32,33,34).

What are the key properties of N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 546.65 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171043121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).