4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

C28H19ClN6O2 — CID 25098487

About 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine

4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (PubChem CID 25098487) has the molecular formula C28H19ClN6O2 and a molecular weight of 506.95 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
• PubChem CID: 25098487
• Molecular Formula: C28H19ClN6O2
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.13
• IUPAC Name: 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
• SMILES: COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(Cl)nc5)c5ccccc45)cc3)ccnc2c1
• InChI: InChI=1S/C28H19ClN6O2/c1-36-20-14-23-27(32-16-20)24(12-13-30-23)37-19-9-7-18(8-10-19)33-28-22-5-3-2-4-21(22)26(34-35-28)17-6-11-25(29)31-15-17/h2-16H,1H3,(H,33,35)
• InChIKey: BXEMAQODVCDTDW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 94.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?

The IUPAC name of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine (CID 25098487) is 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine.

What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?

The canonical SMILES for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is COc1cnc2c(Oc3ccc(Nc4nnc(-c5ccc(Cl)nc5)c5ccccc45)cc3)ccnc2c1.

What is the InChIKey of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?

The InChIKey is BXEMAQODVCDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O2/c1-36-20-14-23-27(32-16-20)24(12-13-30-23)37-19-9-7-18(8-10-19)33-28-22-5-3-2-4-21(22)26(34-35-28)17-6-11-25(29)31-15-17/h2-16H,1H3,(H,33,35).

What are the key properties of 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine?

4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 506.95 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-3-pyridinyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 25098487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).