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

C40H42N8O5 — CID 135345092

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

3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 135345092) has the molecular formula C40H42N8O5 and a molecular weight of 714.83 g/mol. Its IUPAC name is 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
• PubChem CID: 135345092
• Molecular Formula: C40H42N8O5
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.33
• IUPAC Name: 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(Nc4cnn(C5CCN(C)C5=O)c4)ncc23)c(OC)c1
• InChI: InChI=1S/C40H42N8O5/c1-25-11-13-41-20-32(25)34-15-28-16-38(44-29-19-43-48(24-29)35-12-14-46(2)40(35)49)42-21-33(28)39(45-34)47(22-26-7-9-30(50-3)17-36(26)52-5)23-27-8-10-31(51-4)18-37(27)53-6/h7-11,13,15-21,24,35H,12,14,22-23H2,1-6H3,(H,42,44)
• InChIKey: TWJPRBAIWYTBQZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (CID 135345092) is 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.

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

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

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

The InChIKey is TWJPRBAIWYTBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O5/c1-25-11-13-41-20-32(25)34-15-28-16-38(44-29-19-43-48(24-29)35-12-14-46(2)40(35)49)42-21-33(28)39(45-34)47(22-26-7-9-30(50-3)17-36(26)52-5)23-27-8-10-31(51-4)18-37(27)53-6/h7-11,13,15-21,24,35H,12,14,22-23H2,1-6H3,(H,42,44).

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

3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 714.83 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 135345092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).