8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde

C36H33N7O — CID 135165280

About 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde

8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde (PubChem CID 135165280) has the molecular formula C36H33N7O and a molecular weight of 579.71 g/mol. Its IUPAC name is 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde
• PubChem CID: 135165280
• Molecular Formula: C36H33N7O
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.27
• IUPAC Name: 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde
• SMILES: Cc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCCC4)cnc23)c1C
• InChI: InChI=1S/C36H33N7O/c1-23-29(30-8-6-10-32(24(30)2)42-36-34-28(12-14-38-36)18-26(22-44)20-40-34)7-5-9-31(23)41-35-33-27(11-13-37-35)17-25(19-39-33)21-43-15-3-4-16-43/h5-14,17-20,22H,3-4,15-16,21H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: TXWJFXNEWZZRJX-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde?

The IUPAC name of 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde (CID 135165280) is 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde.

What is the SMILES notation for 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde?

The canonical SMILES for 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde is Cc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCCC4)cnc23)c1C.

What is the InChIKey of 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde?

The InChIKey is TXWJFXNEWZZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O/c1-23-29(30-8-6-10-32(24(30)2)42-36-34-28(12-14-38-36)18-26(22-44)20-40-34)7-5-9-31(23)41-35-33-27(11-13-37-35)17-25(19-39-33)21-43-15-3-4-16-43/h5-14,17-20,22H,3-4,15-16,21H2,1-2H3,(H,37,41)(H,38,42).

What are the key properties of 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde?

8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde has a molecular weight of 579.71 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridine-3-carbaldehyde is sourced from PubChem (CID 135165280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).