N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C31H36N6O — CID 177353546

About N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177353546) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• PubChem CID: 177353546
• Molecular Formula: C31H36N6O
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.30
• IUPAC Name: N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• SMILES: CNc1ccc(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N(C)C)cc4C)CC2)n3C)cn1
• InChI: InChI=1S/C31H36N6O/c1-20-15-24(31(38)35(4)5)16-21(2)29(20)22-10-13-37(14-11-22)19-25-17-27-26(9-12-33-30(27)36(25)6)23-7-8-28(32-3)34-18-23/h7-10,12,15-18H,11,13-14,19H2,1-6H3,(H,32,34)
• InChIKey: PIGTWNWODYFSAW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.28
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 N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The IUPAC name of N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177353546) is N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

What is the SMILES notation for N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The canonical SMILES for N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccc(-c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N(C)C)cc4C)CC2)n3C)cn1.

What is the InChIKey of N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The InChIKey is PIGTWNWODYFSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-20-15-24(31(38)35(4)5)16-21(2)29(20)22-10-13-37(14-11-22)19-25-17-27-26(9-12-33-30(27)36(25)6)23-7-8-28(32-3)34-18-23/h7-10,12,15-18H,11,13-14,19H2,1-6H3,(H,32,34).

What are the key properties of N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 508.67 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3,5-tetramethyl-4-[1-[[1-methyl-4-[6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).