8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

C23H22N6O2 — CID 58094084

About 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one

8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (PubChem CID 58094084) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
• PubChem CID: 58094084
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
• SMILES: O=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(N4CCC(O)CC4)cc3)c12
• InChI: InChI=1S/C23H22N6O2/c30-19-6-9-29(10-7-19)18-3-1-17(2-4-18)27-22-21-15(5-8-26-23(21)31)11-20(28-22)16-12-24-14-25-13-16/h1-5,8,11-14,19,30H,6-7,9-10H2,(H,26,31)(H,27,28)
• InChIKey: IKADFWVXAXEFOZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?

The IUPAC name of 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one (CID 58094084) is 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is O=c1[nH]ccc2cc(-c3cncnc3)nc(Nc3ccc(N4CCC(O)CC4)cc3)c12.

What is the InChIKey of 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?

The InChIKey is IKADFWVXAXEFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-19-6-9-29(10-7-19)18-3-1-17(2-4-18)27-22-21-15(5-8-26-23(21)31)11-20(28-22)16-12-24-14-25-13-16/h1-5,8,11-14,19,30H,6-7,9-10H2,(H,26,31)(H,27,28).

What are the key properties of 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one?

8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one has a molecular weight of 414.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-hydroxypiperidin-1-yl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).