4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide

C30H33N7O — CID 177354230

About 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide

4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354230) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177354230
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: C[C@@H]1C[C@@H](c2ccc(C(=O)N(C)C)cc2)CCN1Cc1cc2c(-c3ccc(N)nc3C#N)ccnc2n1C
• InChI: InChI=1S/C30H33N7O/c1-19-15-22(20-5-7-21(8-6-20)30(38)35(2)3)12-14-37(19)18-23-16-26-24(11-13-33-29(26)36(23)4)25-9-10-28(32)34-27(25)17-31/h5-11,13,16,19,22H,12,14-15,18H2,1-4H3,(H2,32,34)/t19-,22+/m1/s1
• InChIKey: ZBRQIKGOTKEOMK-KNQAVFIVSA-N
• XLogP: 4.56
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide (CID 177354230) is 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide is C[C@@H]1C[C@@H](c2ccc(C(=O)N(C)C)cc2)CCN1Cc1cc2c(-c3ccc(N)nc3C#N)ccnc2n1C.

What is the InChIKey of 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is ZBRQIKGOTKEOMK-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H33N7O/c1-19-15-22(20-5-7-21(8-6-20)30(38)35(2)3)12-14-37(19)18-23-16-26-24(11-13-33-29(26)36(23)4)25-9-10-28(32)34-27(25)17-31/h5-11,13,16,19,22H,12,14-15,18H2,1-4H3,(H2,32,34)/t19-,22+/m1/s1.

What are the key properties of 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide?

4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 507.64 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-2-methylpiperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).