4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

C₃₂H₂₁ClN₆O — CID 66731761

About 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (PubChem CID 66731761) has the molecular formula C₃₂H₂₁ClN₆O and a molecular weight of 541.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
• PubChem CID: 66731761
• Molecular Formula: C₃₂H₂₁ClN₆O
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.15
• IUPAC Name: 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
• SMILES: Clc1cccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5[nH]ccc45)cc3)c3ccccc23)c1
• InChI: InChI=1S/C32H21ClN6O/c33-21-6-3-5-20(19-21)29-25-7-1-2-8-26(25)31(39-38-29)37-22-10-12-23(13-11-22)40-32-28(9-4-16-36-32)24-14-17-34-30-27(24)15-18-35-30/h1-19H,(H,34,35)(H,37,39)
• InChIKey: QUXAUASPPDKBCO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The IUPAC name of 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (CID 66731761) is 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

What is the SMILES notation for 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The canonical SMILES for 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is Clc1cccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5[nH]ccc45)cc3)c3ccccc23)c1.

What is the InChIKey of 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The InChIKey is QUXAUASPPDKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN6O/c33-21-6-3-5-20(19-21)29-25-7-1-2-8-26(25)31(39-38-29)37-22-10-12-23(13-11-22)40-32-28(9-4-16-36-32)24-14-17-34-30-27(24)15-18-35-30/h1-19H,(H,34,35)(H,37,39).

What are the key properties of 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine has a molecular weight of 541.01 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66731761 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.