1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone

C41H44N8O5 — CID 135345406

About 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone

1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 135345406) has the molecular formula C41H44N8O5 and a molecular weight of 728.85 g/mol. Its IUPAC name is 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 135345406
• Molecular Formula: C41H44N8O5
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.34
• IUPAC Name: 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(Nc4cnn(C5CCN(C(C)=O)C5)c4)ncc23)c(OC)c1
• InChI: InChI=1S/C41H44N8O5/c1-26-11-13-42-20-35(26)37-15-30-16-40(45-31-19-44-49(24-31)32-12-14-47(25-32)27(2)50)43-21-36(30)41(46-37)48(22-28-7-9-33(51-3)17-38(28)53-5)23-29-8-10-34(52-4)18-39(29)54-6/h7-11,13,15-21,24,32H,12,14,22-23,25H2,1-6H3,(H,43,45)
• InChIKey: LLXIDHKZYBTCIF-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone (CID 135345406) is 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(Nc4cnn(C5CCN(C(C)=O)C5)c4)ncc23)c(OC)c1.

What is the InChIKey of 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is LLXIDHKZYBTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O5/c1-26-11-13-42-20-35(26)37-15-30-16-40(45-31-19-44-49(24-31)32-12-14-47(25-32)27(2)50)43-21-36(30)41(46-37)48(22-28-7-9-33(51-3)17-38(28)53-5)23-29-8-10-34(52-4)18-39(29)54-6/h7-11,13,15-21,24,32H,12,14,22-23,25H2,1-6H3,(H,43,45).

What are the key properties of 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?

1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 728.85 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135345406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).