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

C32H21ClN6O — CID 66731761

IUPAC4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESClc1cccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5[nH]ccc45)cc3)c3ccccc23)c1
InChIInChI=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)
InChIKeyQUXAUASPPDKBCO-UHFFFAOYSA-N
MW541.01 g/mol
LogP8.42
Rot. Bonds6

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 Name4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
PubChem CID66731761
Molecular FormulaC32H21ClN6O
Molecular Weight541.01 g/mol
Exact Mass540.15
IUPAC Name4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESClc1cccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5[nH]ccc45)cc3)c3ccccc23)c1
InChIInChI=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)
InChIKeyQUXAUASPPDKBCO-UHFFFAOYSA-N
XLogP8.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
CID 66732085
4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline
CID 90261571
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine
CID 137159165
4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731904
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
CID 66731609
[2-(4-aminophenoxy)-3-pyridinyl]boronic acid;1-chloro-4-phenylphthalazine;[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]boronic acid
CID 158831044
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
CID 160871684
N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731895
4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
CID 66731550

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).