4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride

C25H26ClN5O3S — CID 69443724

IUPAC4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride
SMILESCl.O=C1Cc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2N1
InChIInChI=1S/C25H25N5O3S.ClH/c31-24-14-22-18(2-1-3-23(22)30-24)5-4-17-15-27-25(28-16-17)29-19-6-8-20(9-7-19)34(32,33)21-10-12-26-13-11-21;/h1-9,15-16,21,26H,10-14H2,(H,30,31)(H,27,28,29);1H/b5-4+;
InChIKeyXQDYRSOGRNIEHH-FXRZFVDSSA-N
MW512.04 g/mol
LogP3.83
Rot. Bonds6

About 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride

4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride (PubChem CID 69443724) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride
PubChem CID69443724
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride
SMILESCl.O=C1Cc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2N1
InChIInChI=1S/C25H25N5O3S.ClH/c31-24-14-22-18(2-1-3-23(22)30-24)5-4-17-15-27-25(28-16-17)29-19-6-8-20(9-7-19)34(32,33)21-10-12-26-13-11-21;/h1-9,15-16,21,26H,10-14H2,(H,30,31)(H,27,28,29);1H/b5-4+;
InChIKeyXQDYRSOGRNIEHH-FXRZFVDSSA-N
XLogP3.83
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-(3-(Methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)indolin-2-one
CID 21952403
5-(4-(2-(Methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)indolin-2-one
CID 21952498
WO2022098809, Example 7-1
CID 163291124
N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 155804476
6-(2,4-Difluorophenyl)sulfonyl-8-methyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 53253238
US10377746, Expl. 19
CID 129104241
3,3-Dimethyl-6-(2-methylpyrimidin-5-yl)-1-(3-(methylsulfonyl)phenyl)indolin-2-one
CID 129104353
US10377746, Expl. 7
CID 129104360
N-(4-methylsulfonylphenyl)-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
CID 162664354
5-[4-(2,3-dihydro-1H-indol-5-ylsulfonyl)-2-methylphenyl]pyrimidin-2-amine
CID 172439951
5-[5-(2,3-dihydro-1H-indol-5-ylsulfonyl)-2-methylphenyl]pyrimidin-2-amine
CID 172448479
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 1305986

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride?
The IUPAC name of 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride (CID 69443724) is 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride.
What is the SMILES notation for 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride?
The canonical SMILES for 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride is Cl.O=C1Cc2c(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)cccc2N1.
What is the InChIKey of 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride?
The InChIKey is XQDYRSOGRNIEHH-FXRZFVDSSA-N. The full InChI is InChI=1S/C25H25N5O3S.ClH/c31-24-14-22-18(2-1-3-23(22)30-24)5-4-17-15-27-25(28-16-17)29-19-6-8-20(9-7-19)34(32,33)21-10-12-26-13-11-21;/h1-9,15-16,21,26H,10-14H2,(H,30,31)(H,27,28,29);1H/b5-4+;.
What are the key properties of 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride?
4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride has a molecular weight of 512.04 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-dihydroindol-2-one;hydrochloride is sourced from PubChem (CID 69443724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).