1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one

C28H28N6O2 — CID 159131291

About 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one

1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one (PubChem CID 159131291) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one
• PubChem CID: 159131291
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cncc(-c2cnc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)c1
• InChI: InChI=1S/C28H28N6O2/c1-3-26(35)23-11-21(15-29-16-23)22-10-20-12-24(31-18-25(20)32-17-22)14-27(36)19-4-5-30-28(13-19)34-8-6-33(2)7-9-34/h4-5,10-13,15-18H,3,6-9,14H2,1-2H3
• InChIKey: KGXSYFQGFWSJOY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 92.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one (CID 159131291) is 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one is CCC(=O)c1cncc(-c2cnc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)c1.

What is the InChIKey of 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one?

The InChIKey is KGXSYFQGFWSJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-3-26(35)23-11-21(15-29-16-23)22-10-20-12-24(31-18-25(20)32-17-22)14-27(36)19-4-5-30-28(13-19)34-8-6-33(2)7-9-34/h4-5,10-13,15-18H,3,6-9,14H2,1-2H3.

What are the key properties of 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one?

1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one has a molecular weight of 480.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-1,7-naphthyridin-3-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 159131291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).