2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one

C26H22N4O — CID 170001971

IUPAC2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccccc4)c2)C3=O)ccn1
InChIInChI=1S/C26H22N4O/c1-18-14-23(12-13-27-18)29-22-10-11-25-19(15-22)17-30(26(25)31)24-9-5-8-21(16-24)28-20-6-3-2-4-7-20/h2-16,28H,17H2,1H3,(H,27,29)
InChIKeyCJRVYZGFRMFIJI-UHFFFAOYSA-N
MW406.49 g/mol
LogP6.04
Rot. Bonds5

About 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one

2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 170001971) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID170001971
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccccc4)c2)C3=O)ccn1
InChIInChI=1S/C26H22N4O/c1-18-14-23(12-13-27-18)29-22-10-11-25-19(15-22)17-30(26(25)31)24-9-5-8-21(16-24)28-20-6-3-2-4-7-20/h2-16,28H,17H2,1H3,(H,27,29)
InChIKeyCJRVYZGFRMFIJI-UHFFFAOYSA-N
XLogP6.04
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one
CID 157043031
2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
CID 170001975
5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one
CID 170226130
5-(2-aminoanilino)-2-phenyl-3H-isoindol-1-one
CID 69390550
5-(2,4-difluoroanilino)-2-phenyl-3H-isoindol-1-one
CID 11984574
5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one
CID 170228806
N-[[1-(3-anilinophenyl)triazol-4-yl]methyl]-2-methylpyridin-4-amine
CID 170210907
4-[(2-methyl-4-pyridinyl)amino]benzamide
CID 90134463
5-[3-(dimethylamino)anilino]-2-methyl-3H-isoindol-1-one
CID 167300153
5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one
CID 167299989
2,4-dichloro-N-(1-oxo-2-phenyl-3H-isoindol-5-yl)benzamide
CID 142925205
5-N-(2-methyl-4-pyridinyl)pyridine-2,5-diamine
CID 157043905

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one (CID 170001971) is 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one is Cc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccccc4)c2)C3=O)ccn1.
What is the InChIKey of 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is CJRVYZGFRMFIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-18-14-23(12-13-27-18)29-22-10-11-25-19(15-22)17-30(26(25)31)24-9-5-8-21(16-24)28-20-6-3-2-4-7-20/h2-16,28H,17H2,1H3,(H,27,29).
What are the key properties of 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 406.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 170001971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).