2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine

C23H24N6O2S — CID 139475057

IUPAC2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine
SMILESC=C(/C=N\N)c1ccc(Nc2ccnc(-c3ccc4c(c3)CN(S(=O)(=O)CC)C4)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-32(30,31)29-14-19-5-4-18(12-20(19)15-29)23-25-11-10-22(28-23)27-21-8-6-17(7-9-21)16(2)13-26-24/h4-13H,2-3,14-15,24H2,1H3,(H,25,27,28)/b26-13-
InChIKeyNVVWAWZIXSHCDO-ZMFRSBBQSA-N
MW448.55 g/mol
LogP3.51
Rot. Bonds7

About 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine

2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine (PubChem CID 139475057) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine
PubChem CID139475057
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine
SMILESC=C(/C=N\N)c1ccc(Nc2ccnc(-c3ccc4c(c3)CN(S(=O)(=O)CC)C4)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-32(30,31)29-14-19-5-4-18(12-20(19)15-29)23-25-11-10-22(28-23)27-21-8-6-17(7-9-21)16(2)13-26-24/h4-13H,2-3,14-15,24H2,1H3,(H,25,27,28)/b26-13-
InChIKeyNVVWAWZIXSHCDO-ZMFRSBBQSA-N
XLogP3.51
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylbut-1-en-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 170390551
(3-nitrosocyclobutyl)-[5-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 170390275
[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
CID 165414606
phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 165414570
1-azabicyclo[3.2.2]nonan-4-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166041721
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 53078145
[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
N-(3,5-dimethylphenyl)-4-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 53078214
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
CID 146588163
2-[2-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 146588148
(3,3-difluoro-1-methylcyclobutyl)-[7-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 137387750
ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
CID 90353161

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine?
The IUPAC name of 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine (CID 139475057) is 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine is C=C(/C=N\N)c1ccc(Nc2ccnc(-c3ccc4c(c3)CN(S(=O)(=O)CC)C4)n2)cc1.
What is the InChIKey of 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine?
The InChIKey is NVVWAWZIXSHCDO-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-32(30,31)29-14-19-5-4-18(12-20(19)15-29)23-25-11-10-22(28-23)27-21-8-6-17(7-9-21)16(2)13-26-24/h4-13H,2-3,14-15,24H2,1H3,(H,25,27,28)/b26-13-.
What are the key properties of 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine?
2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine has a molecular weight of 448.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyl-1,3-dihydroisoindol-5-yl)-N-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 139475057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).