5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

C27H27ClN6O — CID 24988521

IUPAC5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2Cl)CC1
InChIInChI=1S/C27H27ClN6O/c1-2-32-11-13-33(14-12-32)25-7-4-20(16-22(25)28)31-23-6-8-24(34-10-9-29-26(23)34)18-3-5-21-19(15-18)17-30-27(21)35/h3-10,15-16,31H,2,11-14,17H2,1H3,(H,30,35)
InChIKeyDNHMZLYPVWLUHB-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.78
Rot. Bonds5

About 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 24988521) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID24988521
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCCN1CCN(c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2Cl)CC1
InChIInChI=1S/C27H27ClN6O/c1-2-32-11-13-33(14-12-32)25-7-4-20(16-22(25)28)31-23-6-8-24(34-10-9-29-26(23)34)18-3-5-21-19(15-18)17-30-27(21)35/h3-10,15-16,31H,2,11-14,17H2,1H3,(H,30,35)
InChIKeyDNHMZLYPVWLUHB-UHFFFAOYSA-N
XLogP4.78
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 24988521) is 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is CCN1CCN(c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2Cl)CC1.
What is the InChIKey of 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is DNHMZLYPVWLUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-32-11-13-33(14-12-32)25-7-4-20(16-22(25)28)31-23-6-8-24(34-10-9-29-26(23)34)18-3-5-21-19(15-18)17-30-27(21)35/h3-10,15-16,31H,2,11-14,17H2,1H3,(H,30,35).
What are the key properties of 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 487.01 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3-chloro-4-(4-ethylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 24988521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).