4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C33H42N6O — CID 177354057

About 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354057) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• PubChem CID: 177354057
• Molecular Formula: C33H42N6O
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.34
• IUPAC Name: 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
• SMILES: CNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3CC(C)(C)C)cn1
• InChI: InChI=1S/C33H42N6O/c1-33(2,3)22-39-27(19-29-28(13-16-35-31(29)39)26-11-12-30(34-4)36-20-26)21-38-17-14-24(15-18-38)23-7-9-25(10-8-23)32(40)37(5)6/h7-13,16,19-20,24H,14-15,17-18,21-22H2,1-6H3,(H,34,36)
• InChIKey: RUNYKSMBGGSKIU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354057) is 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3CC(C)(C)C)cn1.

What is the InChIKey of 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is RUNYKSMBGGSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O/c1-33(2,3)22-39-27(19-29-28(13-16-35-31(29)39)26-11-12-30(34-4)36-20-26)21-38-17-14-24(15-18-38)23-7-9-25(10-8-23)32(40)37(5)6/h7-13,16,19-20,24H,14-15,17-18,21-22H2,1-6H3,(H,34,36).

What are the key properties of 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 538.74 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-(2,2-dimethylpropyl)-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).