N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C27H32N5OP — CID 169006432

About N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 169006432) has the molecular formula C27H32N5OP and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 169006432
• Molecular Formula: C27H32N5OP
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.23
• IUPAC Name: N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CN1CCC[C@H](Nc2ccc(-c3cc4c(Nc5ccccc5P(C)(C)=O)ccnc4[nH]3)cc2)C1
• InChI: InChI=1S/C27H32N5OP/c1-32-16-6-7-21(18-32)29-20-12-10-19(11-13-20)25-17-22-23(14-15-28-27(22)31-25)30-24-8-4-5-9-26(24)34(2,3)33/h4-5,8-15,17,21,29H,6-7,16,18H2,1-3H3,(H2,28,30,31)/t21-/m0/s1
• InChIKey: UTACCNQBRRBINE-NRFANRHFSA-N
• XLogP: 5.73
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
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)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 169006432) is N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CN1CCC[C@H](Nc2ccc(-c3cc4c(Nc5ccccc5P(C)(C)=O)ccnc4[nH]3)cc2)C1.

What is the InChIKey of N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is UTACCNQBRRBINE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N5OP/c1-32-16-6-7-21(18-32)29-20-12-10-19(11-13-20)25-17-22-23(14-15-28-27(22)31-25)30-24-8-4-5-9-26(24)34(2,3)33/h4-5,8-15,17,21,29H,6-7,16,18H2,1-3H3,(H2,28,30,31)/t21-/m0/s1.

What are the key properties of N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 473.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 169006432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).