4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C28H32N6O2 — CID 177353515

About 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353515) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177353515
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(O)c5)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C28H32N6O2/c1-32(2)28(36)20-6-4-18(5-7-20)19-9-12-34(13-10-19)17-22-15-24-23(8-11-30-27(24)33(22)3)21-14-25(35)26(29)31-16-21/h4-8,11,14-16,19,35H,9-10,12-13,17H2,1-3H3,(H2,29,31)
• InChIKey: ZBDHMRNVFJITAT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353515) is 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(Cc3cc4c(-c5cnc(N)c(O)c5)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is ZBDHMRNVFJITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-32(2)28(36)20-6-4-18(5-7-20)19-9-12-34(13-10-19)17-22-15-24-23(8-11-30-27(24)33(22)3)21-14-25(35)26(29)31-16-21/h4-8,11,14-16,19,35H,9-10,12-13,17H2,1-3H3,(H2,29,31).

What are the key properties of 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(6-amino-5-hydroxy-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).